chempirical

Epothilone A

C26H39NO6SCAS 152044-53-6493.66 g/mol

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Properties

Molecular formula
C26H39NO6S
Molar mass
493.66 g/mol
Exact mass
493.2498 Da
Melting point
95 °C
logP
4.09Crippen estimate
Polar surface area
109.3 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
2
Stereocentres
S, S, R, S, S, R, Sin SMILES atom order

Identifiers

CAS number
152044-53-6
SMILES
C/C(=Cc1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIKey
HESCAJZNRMSMJG-KKQRBIROSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • 4,17-Dioxabicyclo[14.1.0]heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, (1S,3S,7S,10R,11S,12S,16R)-
  • 4,17-Dioxabicyclo[14.1.0]heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, [1R*,3R*(E),7R*,10S*,11R*,12R*,16S*]-
  • (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
  • Epo A

Work with Epothilone A

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Epothilone B152044-54-781 % similar Epothilone D189453-10-976 % similar Ixabepilone219989-84-161 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook