Epothilone A

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CAT#:1596-AR-I02076-02Size:25 Units

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CAS Number

152044-53-6

Synonyms

(1S,3S,7S,10R,11S,12S,16R) -7,11-dihydroxy-8,8,10,12-tetramethyl-3- ((E) -1- (2-methylthiazol-4-yl) prop-1-en-2-yl) -4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione; (1S,3S,7S,10R,11S,12S,16R) -7,11-Dihydroxy-8,8,10,12-tetramethyl-3-[ (1E) -1-methyl-2- (2-methyl-4-thiazolyl) ethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione; (-) -Epothilone A; Epothilone A

Molecular Formula

C26H39NO6S

Molecular Weight

493.67

API Name

Ixabepilone

Chemical Information

Epothilone A

Epothilone A is an epithilone that is epothilone C in which the double bond in the macrocyclic lactone ring has been oxidised to the corresponding epoxide (the 13R,14S diastereoisomer). It has a role as a metabolite, an antineoplastic agent, a tubulin modulator and a microtubule-stabilising agent. It is an epoxide and an epothilone.

CAS Number	152044-53-6
PubChem CID	448799
IUPAC Name	(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-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 Formula	C26H39NO6S
Molecular Weight	493.7
XLogP	4
Topological Polar Surface Area	137
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Heavy Atom Count	34
Formal Charge	0
Complexity	770

SMILES

C[C@H]1CCC[C@@H]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

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

InChIKey

HESCAJZNRMSMJG-KKQRBIROSA-N

Chemical Structure

2D Structure

CAS: 152044-53-6

CID: 448799

Formula: C26H39NO6S

MW: 493.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	493.7
XLogP3	4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	493.24980914
Monoisotopic Mass	493.24980914
Topological Polar Surface Area	137 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	770
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
M18061-01	Epothilone A

Epothilone A

Chemical Information

Alternative Products

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