Structure database (LMSD)

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LM IDLMPK04000040
Common NameEpothilone A
Systematic Name-
Synonyms-
Exact Mass
493.2498 (neutral)    Calculate m/z:
FormulaC26H39NO6S
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID448799
KEGG IDC12153
CHEBI ID31549
CAYMAN ID16482
InChIKeyHESCAJZNRMSMJG-KKQRBIROSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1
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SMILES
C1(N=C(SC=1)C)/C=C(/[C@H]1OC(=O)C[C@@H](C(C([C@@H]([C@H]([C@@H](C)CCC[C@@]2([H])O[C@@]2([H])C1)O)C)=O)(C)C)O)\C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings3Aromatic Rings1Rotatable Bonds2
 van der Waals
Molecular Volume
479.43Topological Polar
Surface Area
111.32Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP5.52Molar
Refractivity
133.82