Epothilone D

C₂₇H₄₁NO₅SCAS 189453-10-9491.69 g/mol

Open in Covalent MOL file

Alcohol Alkene Ester Ketone Lactone

Properties

Molecular formula: C₂₇H₄₁NO₅S
Molar mass: 491.69 g/mol
Exact mass: 491.2705 Da
logP: 5.27Crippen estimate
Polar surface area: 96.7 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 2
Stereocentres: S, S, R, S, Sin SMILES atom order
Double bonds: Z, EE/Z, in SMILES order

Identifiers

CAS number

189453-10-9

SMILES

C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1

InChIKey

XOZIUKBZLSUILX-GIQCAXHBSA-N

InChI

InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1

Weigh it out

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

Names and synonyms

11 names

Oxacyclohexadec-13-ene-2,6-dione, 4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, (4S,7R,8S,9S,13Z,16S)-
Oxacyclohexadec-13-ene-2,6-dione, 4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, [4S-[4R*,7S*,8R*,9R*,13Z,16R*(E)]]-
(4S,7R,8S,9S,13Z,16S)-4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]oxacyclohexadec-13-ene-2,6-dione
Desoxyepothilone B
(-)-Desoxyepothilone B
NSC 703147
12,13-Deoxyepothilone B
12,13-Desoxyepothilone B
(-)-Epothilone D
KOS 862
Epo D

Work with Epothilone D

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 A152044-53-676 % similar Epothilone B152044-54-773 % similar Ixabepilone219989-84-158 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook