7-Epi-10-deacetyltaxol

C₄₅H₄₉NO₁₃CAS 78454-17-8811.88 g/mol

Open in Covalent MOL file

Alcohol Alkene Ester Ether Ketone

Properties

Molecular formula: C₄₅H₄₉NO₁₃
Molar mass: 811.88 g/mol
Exact mass: 811.3204 Da
logP: 3.74Crippen estimate
Polar surface area: 218.7 Å²
H-bond donors / acceptors: 5 / 13
Rotatable bonds: 9
Stereocentres: S, R, R, S, R, S, R, S, S, S, Rin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed50% of notifiers
H340 May cause genetic defects50% of notifiers
H351 Suspected of causing cancer100% 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

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P270, P280, P301+P316, P318, P319, P321, P330, P405, P501

Identifiers

CAS number

78454-17-8

SMILES

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)C

InChIKey

TYLVGQKNNUHXIP-DIYBZAJCSA-N

InChI

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/s1

Weigh it out

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

Names and synonyms

9 names

Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4R,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)-
7-Epi-10-Deacetylpaclitaxel
10-Deacetyl-7-epi-paclitaxel
10-Deacetyl-7-epipaclitaxel
7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete, benzenepropanoic acid deriv.
10-Deacetyl-7-epitaxol
10-Deacetyl-7-epi-taxol
Ormosin VI
10-Desacetyl-7-epipaclitaxel

Work with 7-Epi-10-deacetyltaxol

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.

10-Deacetyltaxol78432-77-6Diastereomer

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.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook