(7Alpha,14R)-14-(Acetyloxy)-7-hydroxykaur-16-ene-3,15-dione

C₂₂H₃₀O₅CAS 80508-81-2374.48 g/mol

Open in Covalent MOL file

Alcohol Alkene Ester Ketone

Properties

Molecular formula: C₂₂H₃₀O₅
Molar mass: 374.48 g/mol
Exact mass: 374.2093 Da
Melting point: 190.5–191 °C
logP: 2.85Crippen estimate
Polar surface area: 80.7 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 1
Stereocentres: R, R, S, R, S, S, 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

80508-81-2

SMILES

C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3OC(C)=O

InChIKey

LSUXOKVMORWDLT-KEXKRWMXSA-N

InChI

InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(25)22(14,18(11)26)19(13)27-12(2)23/h13-15,17,19,25H,1,6-10H2,2-5H3/t13-,14-,15+,17+,19+,21-,22-/m0/s1

Weigh it out

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

Names and synonyms

5 names

(7α,14R)-14-(Acetyloxy)-7-hydroxykaur-16-ene-3,15-dione
Kaur-16-ene-3,15-dione, 14-(acetyloxy)-7-hydroxy-, (7α,14R)-
Glaucocalyxin B
Wangzaozin C
14β-Acetoxy-7α-hydroxy-ent-kaur-16-ene-3,15-dione

Work with (7Alpha,14R)-14-(Acetyloxy)-7-hydroxykaur-16-ene-3,15-dione

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

Alisol A 24-acetate18674-16-338 % similar Alisol B 23-acetate26575-95-136 % similar Lupenone1617-70-536 % similar Alisol C 23-acetate26575-93-935 % similar (+)-Betulonic acid4481-62-334 % similar Ponicidin52617-37-534 % similar Alisol G155521-46-334 % similar Oridonin28957-04-232 % similar

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

Same formula

Methylprednisolone83-43-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook