7-Epi-Taxol
Properties
- Molecular formula
- C47H51NO14
- Molar mass
- 853.92 g/mol
- Exact mass
- 853.3310 Da
- logP
- 4.31Crippen estimate
- Polar surface area
- 224.8 Ų
- H-bond donors / acceptors
- 4 / 14
- Rotatable bonds
- 10
- Stereocentres
- R, S, R, R, S, R, S, S, S, R, Sin SMILES atom order
Hazards
Danger
- H301 Toxic if swallowed33.3% of notifiers
- H315 Causes skin irritation33.3% of notifiers
- H317 May cause an allergic skin reaction33.3% of notifiers
- H318 Causes serious eye damage33.3% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled33.3% of notifiers
- H335 May cause respiratory irritation33.3% of notifiers
- H340 May cause genetic defects33.3% of notifiers
- H341 Suspected of causing genetic defects66.7% of notifiers
- H351 Suspected of causing cancer33.3% of notifiers
- H360 May damage fertility or the unborn child33.3% of notifiers
- H360FD May damage fertility; May damage the unborn child33.3% of notifiers
- H361 Suspected of damaging fertility or the unborn child33.3% of notifiers
- H372 Causes damage to organs through prolonged or repeated exposure33.3% of notifiers
Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P318, P319, P321, P330, P332+P317, P333+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501
Identifiers
CAS number
105454-04-4SMILES
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](N=C(O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)CInChIKey
RCINICONZNJXQF-LYTKHFMESA-NInChI
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32+,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
7 names
- Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4R,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-
- Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2aα,4α,4aβ,6β,9α(αR*,βS*),11α,12α,12aα,12bα]]-
- 7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete, benzenepropanoic acid deriv.
- 7-Epitaxol
- Epitaxol
- 7-Epipaclitaxel
- 7-Epi-Paclitaxel
Work with 7-Epi-Taxol
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.
Similar compounds
10-Deacetyltaxol78432-77-690 % similar
7-Epi-10-deacetyltaxol78454-17-890 % similar
Cephalomannine71610-00-986 % similar
7-O-(Triethylsilyl)taxol148930-55-684 % similar
(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (αR,βS)-β-(benzoylamino)-α-hydroxybenzenepropanoate173101-54-784 % similar
7-Xylosyltaxol90332-66-481 % similar
Docetaxel114977-28-580 % similar
Docetaxel trihydrate148408-66-678 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.