10-Deacetylbaccatin

C₂₉H₃₆O₁₀CAS 32981-86-5544.60 g/mol

Open in Covalent MOL file

Alcohol Alkene Ester Ether Ketone

Properties

Molecular formula: C₂₉H₃₆O₁₀
Molar mass: 544.60 g/mol
Exact mass: 544.2308 Da
Melting point: 221–223 °C
logP: 1.08Crippen estimate
Polar surface area: 159.8 Å²
H-bond donors / acceptors: 4 / 10
Rotatable bonds: 3
Stereocentres: S, R, S, S, R, S, S, S, Rin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed25% of notifiers
H311 Toxic in contact with skin25% of notifiers
H315 Causes skin irritation75% of notifiers
H319 Causes serious eye irritation75% of notifiers
H331 Toxic if inhaled25% of notifiers
H335 May cause respiratory irritation75% of notifiers
H340 May cause genetic defects50% of notifiers
H350 May cause cancer50% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure50% of notifiers
H412 Harmful to aquatic life with long lasting effects25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

32981-86-5

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](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C

InChIKey

YWLXLRUDGLRYDR-ZHPRIASZSA-N

InChI

InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1

Weigh it out

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

Names and synonyms

8 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-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-
Tax-11-en-9-one, 5β,20-epoxy-1,2α,4,7β,10β,13α-hexahydroxy-, 4-acetate 2-benzoate
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-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-, [2aR-(2aα,4β,4aβ,6β,9α,11α,12α,12aα,12bα)]-
(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-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one
10-Deacetylbaccatin III
10-Desacetylbaccatin III
NSC 251677
10β-Deacetylbaccatin III

Work with 10-Deacetylbaccatin

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 III27548-93-288 % similar (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-one183133-94-077 % similar 10-Deacetyltaxol78432-77-672 % similar 7-Epi-10-deacetyltaxol78454-17-872 % similar 4-Epidocetaxel153381-68-170 % similar 13-O-(Triethylsilyl) baccatin iii208406-86-470 % similar Docetaxel114977-28-568 % similar Docetaxel trihydrate148408-66-666 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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