chempirical

(+)-Hecogenin

C27H42O4CAS 467-55-0430.63 g/mol

Open in Covalent MOL file
OOOHO
AcetalAlcoholEtherKetone

Properties

Molecular formula
C27H42O4
Molar mass
430.63 g/mol
Exact mass
430.3083 Da
Melting point
266.5 °C
logP
4.97Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
0
Stereocentres
R, R, S, S, R, S, S, S, S, S, R, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number
467-55-0
SMILES
C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C
InChIKey
QOLRLLFJMZLYQJ-LOBDNJQFSA-N
InChI
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1

Weigh it out

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

Names and synonyms

14 names · show all
  • Spirostan-12-one, 3-hydroxy-, (3β,5α,25R)-
  • 5α-Spirostan-12-one, 3β-hydroxy-, (25R)-
  • 5α,25D-Spirostan-12-one, 3β-hydroxy-
  • (3β,5α,25R)-3-Hydroxyspirostan-12-one
  • Hecogenin
  • Hocogenin
  • (25R)-3β-Hydroxy-5α-spirostan-12-one
  • 12-Oxotigogenin
  • Gekogenin
  • NSC 115921
  • Hekogenin
  • 25(R)-3β-Hydroxyspirostan-12-one
  • 3β-Hydroxy-5α-hecogenin
  • (25R)-3b-Hydroxy-5a-spirostan-12-one

Work with (+)-Hecogenin

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

Sarsasapogenin126-19-272 % similar Tigogenin77-60-172 % similar Gitogenin511-96-657 % similar Diosgenin512-04-953 % similar Yamogenin512-06-153 % similar Tomatidine77-59-849 % similar Timosaponin A III41059-79-447 % similar Tomatidin hydrochloride6192-62-747 % similar

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

Same formula

Calcipotriol monohydrate147657-22-5 Ruscogenin472-11-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook