chempirical

(2Ar,4S,4as,6R,9S,11S,12S,12ar,12bs)-12B-(acetyloxy)-12-(benzoyloxy)-1,2A,3,4,4A,6,9,10,11,12,12A,12B-dodecahydro-9,11-dihydroxy-4,6-dimethoxy-4A,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-B]oxet-5-one

C31H40O10CAS 183133-94-0572.65 g/mol

Open in Covalent MOL file
OOOOOOOOOHOH
AlcoholAlkeneEsterEtherKetone

Properties

Molecular formula
C31H40O10
Molar mass
572.65 g/mol
Exact mass
572.2621 Da
logP
2.39Crippen estimate
Polar surface area
137.8 Ų
H-bond donors / acceptors
2 / 10
Rotatable bonds
5
Stereocentres
R, S, S, R, S, R, S, S, Sin SMILES atom order

Identifiers

CAS number
183133-94-0
SMILES
CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C
InChIKey
MGJMLMORVVDLIU-VHLOTGQHSA-N
InChI
InChI=1S/C31H40O10/c1-16-19(33)14-31(36)26(40-27(35)18-11-9-8-10-12-18)24-29(5,25(34)23(38-7)22(16)28(31,3)4)20(37-6)13-21-30(24,15-39-21)41-17(2)32/h8-12,19-21,23-24,26,33,36H,13-15H2,1-7H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1

Weigh it out

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

Names and synonyms

7 names
  • 7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-9,11-dihydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-
  • 7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-9,11-dihydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-, [2aR-(2aα,4β,4aβ,6β,9α,11α,12α,12aα,12bα)]-
  • 4α-Acetoxy-2α-benzoyloxy-5β,20-epoxy-1β,13α-dihydroxy-7β,10β-dimethoxy-9-oxo-11-taxene
  • 10-Deacetyl-7,10-dimethylbaccatin III
  • 7β,10β-Dimethoxy-10-deacetylbaccatin III
  • 7,10-Dimethoxy-10-deacetylbaccatin III
  • 10-Deacetylbaccatin III 7,10-dimethyl ether

Work with (2Ar,4S,4as,6R,9S,11S,12S,12ar,12bs)-12B-(acetyloxy)-12-(benzoyloxy)-1,2A,3,4,4A,6,9,10,11,12,12A,12B-dodecahydro-9,11-dihydroxy-4,6-dimethoxy-4A,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-B]oxet-5-one

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

Baccatin iii27548-93-282 % similar 10-Deacetylbaccatin32981-86-577 % similar Cabazitaxel183133-96-269 % similar 7-Epi-taxol105454-04-462 % similar Paclitaxel33069-62-462 % similar 7-O-(Triethylsilyl)taxol148930-55-661 % similar 7-Troc-paclitaxel114915-17-259 % similar 7-Xylosyltaxol90332-66-458 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook