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Epothilone A

CAT: 1299-RM-E043001-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E043001-04Size:100 mg
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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-[ (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
493.66
Target Alternative Name
Epothilone
Product Name Synonym
(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

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 Number152044-53-6
PubChem CID448799
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 FormulaC26H39NO6S
Molecular Weight493.7
XLogP4
Topological Polar Surface Area137
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count34
Formal Charge0
Complexity770
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
2D structure of Epothilone A
CAS: 152044-53-6
CID: 448799
Formula: C26H39NO6S
MW: 493.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight493.7
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass493.24980914
Monoisotopic Mass493.24980914
Topological Polar Surface Area137 Ų
Heavy Atom Count34
Formal Charge0
Complexity770
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

Alternative Products

CatalogName
M18061-01Epothilone A

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