Structure database (LMSD)

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LM IDLMPK04000041
Common NameEpothilone B (W)
Systematic Name-
Synonyms-
Exact Mass
507.2655 (neutral)    Calculate m/z:
FormulaC27H41NO6S
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID448013
KEGG IDC12154
CAYMAN ID10924
InChIKeyQXRSDHAAWVKZLJ-PVYNADRNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19
)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,
12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
SMILESC1(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(C)O[
C@@]2([H])C1)O)C)=O)(C)C)O)\C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms35Rings3Aromatic Rings1Rotatable Bonds2
 van der Waals
Molecular Volume
496.73Topological Polar
Surface Area
111.32Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP5.91Molar
Refractivity
138.43