Qingyangshengenin

C28H36O8CAS 84745-94-8500.59 g/mol

Open in Covalent MOL file
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AlcoholAlkeneEsterKetonePhenol

Properties

Molecular formula
C28H36O8
Molar mass
500.59 g/mol
Exact mass
500.2410 Da
logP
2.40Crippen estimate
Polar surface area
144.5 Ų
H-bond donors / acceptors
5 / 8
Rotatable bonds
3
Stereocentres
S, R, S, R, R, R, S, Sin SMILES atom order

Hazards

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

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Identifiers

CAS number
84745-94-8
SMILES
CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)c1ccc(O)cc1)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O
InChIKey
IMRGSWAJVVVYOW-ZCARJHNXSA-N
InChI
InChI=1S/C28H36O8/c1-16(29)26(33)12-13-28(35)25(26,3)22(36-23(32)17-4-6-19(30)7-5-17)15-21-24(2)10-9-20(31)14-18(24)8-11-27(21,28)34/h4-8,20-22,30-31,33-35H,9-15H2,1-3H3/t20-,21+,22+,24-,25+,26+,27-,28+/m0/s1

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Names and synonyms

4 names
  • Pregn-5-en-20-one, 3,8,14,17-tetrahydroxy-12-[(4-hydroxybenzoyl)oxy]-, (3β,12β,14β,17α)-
  • (3β,12β,14β,17α)-3,8,14,17-Tetrahydroxy-12-[(4-hydroxybenzoyl)oxy]pregn-5-en-20-one
  • Qingyanshengenin
  • NSC 379666

Work with Qingyangshengenin

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

Qingyangshengenin A106644-33-168 % similar 17-Hydroxypregnenolone387-79-140 % similar 16α,17α-Epoxypregnenolone974-23-236 % similar 16-Dehydropregnenolone1162-53-431 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Angeloylgomisin H66056-22-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook