4-Epidocetaxel

C₄₃H₅₃NO₁₄CAS 153381-68-1807.89 g/mol

Open in Covalent MOL file

Alcohol Alkene Carbamate Ester Ether Ketone

Properties

Molecular formula: C₄₃H₅₃NO₁₄
Molar mass: 807.89 g/mol
Exact mass: 807.3466 Da
logP: 3.26Crippen estimate
Polar surface area: 224.4 Å²
H-bond donors / acceptors: 5 / 14
Rotatable bonds: 8
Stereocentres: R, S, R, R, S, R, S, S, S, R, Sin SMILES atom order

Hazards

Danger

H319 Causes serious eye irritation100% of notifiers
H341 Suspected of causing genetic defects100% of notifiers
H360FD May damage fertility; May damage the unborn child100% of notifiers
H362 May cause harm to breast-fed children100% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure100% of notifiers

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

Precautionary statements

P203, P260, P263, P264, P264+P265, P270, P280, P305+P351+P338, P318, P319, P337+P317, P405, P501

Identifiers

CAS number

153381-68-1

SMILES

CC1=C2[C@H](C(=O)[C@@]3([C@@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O

InChIKey

ZDZOTLJHXYCWBA-MQOKZWAMSA-N

InChI

InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27+,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1

Weigh it out

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

Names and synonyms

1 names

7-Epi-docetaxel (docetaxel impurity C)

Work with 4-Epidocetaxel

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Docetaxel trihydrate148408-66-6Hydrate, diastereomer Docetaxel114977-28-5Diastereomer

Similar compounds

4-Epi-6-Oxodocetaxel162784-72-780 % similar 6-Oxodocetaxel167074-97-780 % similar 10-Deacetyltaxol78432-77-679 % similar 7-Epi-10-deacetyltaxol78454-17-879 % similar 7-Acetyltaxol92950-39-571 % similar 7-Epi-Taxol105454-04-471 % similar Paclitaxel33069-62-471 % similar 10-Deacetylbaccatin32981-86-570 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook