chempirical

9-Dihydro-13-acetylbaccatin III

C33H42O12CAS 142203-65-4630.69 g/mol

Open in Covalent MOL file
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AlcoholAlkeneEsterEther

Properties

Molecular formula
C33H42O12
Molar mass
630.69 g/mol
Exact mass
630.2676 Da
logP
2.02Crippen estimate
Polar surface area
175.1 Ų
H-bond donors / acceptors
3 / 12
Rotatable bonds
5
Stereocentres
S, S, S, R, S, R, S, S, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
142203-65-4
SMILES
CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIKey
WPPPFZJNKLMYBW-FAEUQDRCSA-N
InChI
InChI=1S/C33H42O12/c1-16-21(42-17(2)34)14-33(40)28(44-29(39)20-11-9-8-10-12-20)26-31(7,22(37)13-23-32(26,15-41-23)45-19(4)36)27(38)25(43-18(3)35)24(16)30(33,5)6/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23+,25+,26-,27-,28-,31+,32-,33+/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • 7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,11,12,12b-heptol, 2a,3,4,4a,5,6,9,10,12,12a-decahydro-4a,8,13,13-tetramethyl-, 6,9,12b-triacetate 12-benzoate, (2aR,4S,4aS,5R,6R,9S,11S,12S,12aR,12bS)-
  • 7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,11,12,12b-heptol, 2a,3,4,4a,5,6,9,10,12,12a-decahydro-4a,8,13,13-tetramethyl-, 6,9,12b-triacetate 12-benzoate, [2aR-(2aα,4β,4aβ,5α,6β,9α,11α,12α,12aα,12bα)]-
  • Di-O-deacetylbaccatin VI
  • 13-Acetyl-9-dihydrobaccatin III
  • 7,9-Dideacetylbaccatin VI

Work with 9-Dihydro-13-acetylbaccatin III

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 III27548-93-264 % similar 13-O-(Triethylsilyl) baccatin iii208406-86-464 % similar 10-Deacetylbaccatin32981-86-564 % similar 7-Epi-Taxol105454-04-460 % similar Paclitaxel33069-62-460 % similar 10-Deacetyltaxol78432-77-660 % similar 7-Epi-10-deacetyltaxol78454-17-860 % similar 4-Epidocetaxel153381-68-158 % similar

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

Elsewhere

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