Structure database (LMSD)

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LM IDLMPK04000039
Common NameAnsamitocin P3
Systematic Name-
Synonyms-
Exact Mass
634.2657 (neutral)    Calculate m/z:
FormulaC32H43ClN2O9
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID5282049
KEGG IDC12045
InChIKeyOPQNCARIZFLNLF-JBHFWYGFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(2
1)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9
-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9+,18-10+/t19-,23+,2
4-,25+,28+,31+,32+/m1/s1
SMILES[C@@]12(C)O[C@H]1[C@H](C)[C@@]1([H])OC(N[C@@](O)([C@H](OC)C=CC=C(C)CC3=CC(OC)=C(
Cl)C(=C3)N(C)C(=O)C[C@@H]2OC(=O)C(C)C)C1)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings4Aromatic Rings1Rotatable Bonds5
 van der Waals
Molecular Volume
597.02Topological Polar
Surface Area
138.23Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
10
 logP6.04Molar
Refractivity
166.63