Structure database (LMSD)

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LM IDLMPK04000001
Common Nameepothilone D (W)
Systematic Name-
Synonyms-
Exact Mass
491.2705 (neutral)    Calculate m/z:
FormulaC27H41NO5S
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID447865
KEGG IDC12039
CHEBI ID29579
CAYMAN ID18765
InChIKeyXOZIUKBZLSUILX-GIQCAXHBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1
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SMILES
C1(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](/C(/C)=C/C2N=C(C)SC=2)CC=1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings2Aromatic Rings1Rotatable Bonds2
 van der Waals
Molecular Volume
497.66Topological Polar
Surface Area
98.79Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP6.13Molar
Refractivity
137.89