Structure Database (LMSD)

O O OH O OH N S O H
Common Name
Epothilone B
Systematic Name
Synonyms
LM ID
LMPK04000041
Formula
C27H41NO6S
Exact Mass
Calculate m/z
507.265461
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Macrolides and lactone polyketides [PK04]

String Representations

InChiKey (Click to copy)
QXRSDHAAWVKZLJ-PVYNADRNSA-N
InChi (Click to copy)
InChI=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
SMILES (Click to copy)
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(C)O[C@@]2([H])C1)O)C)=O)(C)C)O)\C

References

Other Databases

Wikipedia
Epothilone_B
KEGG ID
C12154
CHEBI ID
31550
PubChem CID
448013
Cayman ID
10924
PDB ID
EPB

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 3
Aromatic Rings 1
Rotatable Bonds 2
Van der Waals Molecular Volume 496.73
Topological Polar Surface Area 111.32
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 5.91
Molar Refractivity 138.43

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Created at
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Updated at
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