Compound 171
  CheckMol                        TMF02:r0:m0
MF=C43H74N2O14 MW=843.06
 59 62  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5123   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    2.2685   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233    2.2685   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639    1.5242   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348    1.5360   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521    0.0354   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517    2.2803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466    0.0473   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463    2.2921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -0.7089   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581    3.8045   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2577    1.5478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   -2.1976   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    4.5725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5692    2.3040   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2696    0.0591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -2.9420   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5810    3.8163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817   -0.6735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5810   -0.6735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942   -2.1858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932    4.5843   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8925    4.5725   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935   -2.1622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5929   -2.1622   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -2.9302   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050    6.0966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2040    3.8281   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9043    6.0848   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050   -2.9065   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9043   -2.9065   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -4.4189   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6165    6.8528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172    6.8646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2158    6.8410   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -5.1514   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6283    8.3651   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2276    8.3533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5273    6.0966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -4.3952   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   -6.6401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404    9.1213   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -5.1396   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536   -7.3845   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526    8.3888   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523   10.6336   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -6.6283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -4.3834   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647    9.1449   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644   11.4016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221   -7.3727   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766   10.6573   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    8.4124   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319   12.7131   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8324   12.7131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103   -8.8614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -6.6047   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887   11.4253   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  1  0  0
  2  4  1  0  1  0  0
  3  5  1  0  1  0  0
  4  6  1  0  1  0  0
  5  7  1  0  1  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  1  0  0
  7 11  1  0  1  0  0
 10 12  1  0  0  0  0
 10 13  1  0  1  0  0
 11 14  2  0  1  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  1  0  0
 14 18  1  0  1  0  0
 16 19  1  0  0  0  0
 17 20  1  0  1  0  0
 17 21  1  0  0  0  0
 18 22  2  0  1  0  0
 19 23  1  0  1  0  0
 19 24  1  0  1  0  0
 20 25  1  0  1  0  0
 21 26  1  0  0  0  0
 22 27  1  0  1  0  0
 23 28  1  0  1  0  0
 24 29  1  0  0  0  0
 24 30  1  0  1  0  0
 25 31  1  0  0  0  0
 26 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  1  0  0
 28 35  1  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  1  0  0
 37 42  1  0  1  0  0
 38 43  1  0  0  0  0
 41 44  1  0  1  0  0
 42 45  1  0  1  0  0
 43 46  1  0  1  0  0
 43 47  1  0  1  0  0
 44 48  1  0  1  0  0
 44 49  1  0  0  0  0
 46 50  1  0  1  0  0
 47 51  1  0  1  0  0
 48 52  1  0  0  0  0
 50 53  1  0  1  0  0
 50 54  1  0  0  0  0
 51 55  1  0  0  0  0
 51 56  1  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
 53 59  1  0  0  0  0
 25 27  1  0  1  0  0
 30 34  1  0  1  0  0
 45 48  1  0  1  0  0
 51 53  1  0  1  0  0
M  END

2D Structure

Spiramycin

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Chemical Name - Spiramycin
Mol Weight - 843.061
Smiles - CC(C(CC1)N(C)C)OC1OC(C(C)CC(CC=O)C(C(C(C1)O)OC)OC(C(C2N(C)C)O)OC(C)C2OC(CC2(C)O)OC(C)C2O)/C=C/C=C/CC(C)OC1=O

Property Name	Property Value
Mol Name	Spiramycin
Molweight	843.061
Monoisotopic Mass	842.514008
Clogp	1.9762
Clogs	-3.882
H Acceptors	16
H Donors	4
Total Surface Area	642.38
Relative Psa	0.25776
Polar Surface Area	195.38
Druglikeness	1.3358
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.38983
Molecular Flexibility	0.50865
Molecular Complexity	0.97584
Fragments	1
Non H Atoms	59
Non Ch Atoms	16
Electronegative Atoms	16
Stereo Centers	19
Rotatable Bonds	11
Rings Closures	4
Small Rings	3
Sp3 Atoms	51
Symmetric Atoms	2
Amines	2
Alkyl Amines	2
Basic Nitrogens	2
Smiles	CC(C(CC1)N(C)C)OC1OC(C(C)CC(CC=O)C(C(C(C1)O)OC)OC(C(C2N(C)C)O)OC(C)C2OC(CC2(C)O)OC(C)C2O)/C=C/C=C/CC(C)OC1=O
InChIKey	InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-3
InChI	ACTOXUHEUCPTEW-UHFFFAOYSA-N

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1 — Spiramycin | 2 — Spiramycin