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Epothilone B (EPO906) 50mg

CAT: 0628-A10360-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A10360-50Size:50 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
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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

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