10-Deacetyltaxol
Properties
- Molecular formula
- C45H49NO13
- Molar mass
- 811.88 g/mol
- Exact mass
- 811.3204 Da
- logP
- 3.74Crippen estimate
- Polar surface area
- 218.7 Ų
- H-bond donors / acceptors
- 5 / 13
- Rotatable bonds
- 9
- Stereocentres
- S, R, S, S, R, S, R, S, S, S, Rin SMILES atom order
Hazards
Danger
- H301 Toxic if swallowed33.3% of notifiers
- H315 Causes skin irritation66.7% of notifiers
- H317 May cause an allergic skin reaction33.3% of notifiers
- H318 Causes serious eye damage66.7% 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
- H336 May cause drowsiness or dizziness33.3% of notifiers
- H340 May cause genetic defects33.3% of notifiers
- H341 Suspected of causing genetic defects33.3% of notifiers
- H351 Suspected of causing cancer33.3% of notifiers
- H360 May damage fertility or the unborn child33.3% of notifiers
- H361 Suspected of damaging fertility or the unborn child33.3% of notifiers
- H361fd Suspected of damaging fertility; Suspected of damaging the unborn child33.3% of notifiers
- H372 Causes damage to organs through prolonged or repeated exposure33.3% of notifiers
- H400 Very toxic to aquatic life33.3% of notifiers
- H412 Harmful to aquatic life with long lasting effects33.3% 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, P273, P280, P284, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P318, P319, P321, P330, P332+P317, P333+P317, P342+P316, P362+P364, P391, P403, P403+P233, P405, P501
Identifiers
CAS number
78432-77-6SMILES
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N=C(O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)CInChIKey
TYLVGQKNNUHXIP-MHHARFCSSA-NInChI
InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
8 names
- Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-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-, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2aα,4β,4aβ,6β,9α(αR*,βS*),11α,12α,12aα,12bα]]-
- 7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete, benzenepropanoic acid deriv.
- 10-Desacetyltaxol
- 10-O-Deacetyltaxol
- 10-Deacetylpaclitaxel
- 10-Deacetyltaxol A
- 10-Desacetylpaclitaxel
Work with 10-Deacetyltaxol
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
7-Epi-Taxol105454-04-490 % similar
Paclitaxel33069-62-490 % similar
Docetaxel114977-28-589 % similar
Docetaxel trihydrate148408-66-686 % similar
7-Xylosyl-10-deacetyltaxol90332-63-180 % similar
4-Epidocetaxel153381-68-179 % similar
Cephalomannine71610-00-977 % similar
7-O-(Triethylsilyl)taxol148930-55-675 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.