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Epothilone B, Synthetic

CAT: 0024-sc-203944Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-203944Size:2 mg
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CAS Number
152044-54-7

Chemical Information

Epothilone B

Epothilone B is an epithilone that is epithilone D in which the double bond in the macrocyclic ring has been oxidised to the corresponding epoxide (the S,S stereoisomer). It has a role as an antineoplastic agent, a microtubule-stabilising agent and an apoptosis inducer. It is an epoxide and an epothilone.

CAS Number152044-54-7
PubChem CID448013
IUPAC Name(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
Molecular FormulaC27H41NO6S
Molecular Weight507.7
XLogP4.2
Topological Polar Surface Area137
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count35
Formal Charge0
Complexity815
SMILES
C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C
InChI
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
InChIKey
QXRSDHAAWVKZLJ-PVYNADRNSA-N
Chemical Structure
2D Structure
2D structure of Epothilone B
CAS: 152044-54-7
CID: 448013
Formula: C27H41NO6S
MW: 507.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight507.7
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass507.26545920
Monoisotopic Mass507.26545920
Topological Polar Surface Area137 Ų
Heavy Atom Count35
Formal Charge0
Complexity815
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
sc-207629Epothilone B
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sc-207630AEpothilone D
sc-207630BEpothilone D
sc-207630Epothilone D
sc-507198Bacitracin A (Synthetic)
sc-507198ABacitracin A (Synthetic)
sc-215636AOrcein (Synthetic)

Alternative Products

CatalogName
FE22752-01Epothilone D (synthetic)
TRC-E588990-10MGEpothilone B (synthetic)
TRC-E588992-0.5MGEpothilone B-d3 (synthetic)
MBS6105954-01Epothilone B (synthetic) (EpoB)
274968Epothilone D (synthetic) discontinued. See E3428-75C
MBS6101905-01Epothilone D (synthetic) (12,13-Deoxyepothilone B, EpoA)
M18061-01Epothilone A

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