Structure database (LMSD)

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LM IDLMPK05000008
Common NameRifamycin W
Systematic Name-
Synonyms-
Exact Mass
655.2993 (neutral)    Calculate m/z:
FormulaC35H45NO11
CategoryPolyketides [PK]
Main ClassAnsamycins and related polyketides [PK05]
Sub Class-
PubChem CID11954005
KEGG IDC12247
InChIKeyPHKOJKSYBBXXED-QZNTXWAZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C35H45NO11/c1-14-9-8-10-15(2)35(47)36-22-12-23(38)24-25(32(44)20(7)33(45)26(24)34(22)46)28(40)16(3)11-21(13-37)31(43)19(6)30(42)18(5)29(41)17(4)27(14)39/h8-12,14,17-19,21,27,29-31,37,39,41-45H,13H2,1-7H3,(H,36,47)/b9-8+,15-10-,16-11-/t14-,17+,18+,19-,21?,27-,29+,30-,31+/m0/s1
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SMILES
C12C(=O)C=C3NC(=O)C(C)=CC=C[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(CO)C=C(C(=O)C1=C(O)C(=C(O)C=2C3=O)C)C)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms47Rings4Aromatic Rings1Rotatable Bonds1
 van der Waals
Molecular Volume
640.93Topological Polar
Surface Area
221.92Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
11
 logP3.46Molar
Refractivity
174.18