Epothilone B

C₂₇H₄₁NO₆SCAS 152044-54-7507.69 g/mol

Open in Covalent MOL file

Alcohol Alkene Epoxide Ester Ether Ketone Lactone

Properties

Molecular formula: C₂₇H₄₁NO₆S
Molar mass: 507.69 g/mol
Exact mass: 507.2655 Da
Melting point: 117–118 °C
logP: 4.48Crippen estimate
Polar surface area: 109.3 Å²
H-bond donors / acceptors: 2 / 8
Rotatable bonds: 2
Stereocentres: S, S, R, S, S, R, Sin SMILES atom order

Hazards

Danger

H300 Fatal if swallowed75% of notifiers
H301 Toxic if swallowed25% of notifiers
H310 Fatal in contact with skin75% of notifiers
H315 Causes skin irritation75% of notifiers
H317 May cause an allergic skin reaction50% of notifiers
H318 Causes serious eye damage25% of notifiers
H335 May cause respiratory irritation25% of notifiers
H341 Suspected of causing genetic defects75% of notifiers
H360 May damage fertility or the unborn child50% of notifiers
H361 Suspected of damaging fertility or the unborn child50% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure50% of notifiers
H410 Very toxic to aquatic life with long lasting effects50% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P333+P317, P361+P364, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

152044-54-7

SMILES

C/C(=Cc1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1

InChIKey

QXRSDHAAWVKZLJ-PVYNADRNSA-N

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

Weigh it out

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

Names and synonyms

9 names

4,17-Dioxabicyclo[14.1.0]heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12,16-pentamethyl-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-8,8,10,12,16-pentamethyl-3-[1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-, [1S-[1R*,3R*(E),7R*,10S*,11R*,12R*,16S*]]-
(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
(-)-Epothilone B
EPO 906
Patupilone
EPO 906A
Epo B
(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methylthiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

Work with Epothilone B

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 A152044-53-681 % similar Ixabepilone219989-84-176 % similar Epothilone D189453-10-973 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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