chempirical

10-Deacetyltaxol

C45H49NO13CAS 78432-77-6811.88 g/mol

Open in Covalent MOL file
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AlcoholAlkeneEsterEtherKetone

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

Identifiers

CAS number
78432-77-6
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-MHHARFCSSA-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

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

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

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 Cephalomannine71610-00-977 % similar 7-O-(Triethylsilyl)taxol148930-55-675 % 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-hydroxybenzenepropanoate173101-54-775 % similar

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

Same formula

7-Epi-10-deacetyltaxol78454-17-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook