chempirical

Gitogenin

C27H44O4CAS 511-96-6432.65 g/mol

Open in Covalent MOL file
OOOHOH
AcetalAlcoholEther

Properties

Molecular formula
C27H44O4
Molar mass
432.65 g/mol
Exact mass
432.3240 Da
Melting point
266–268 °C
logP
4.76Crippen estimate
Polar surface area
58.9 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
0
Stereocentres
R, R, S, S, R, S, R, R, S, S, S, R, Sin SMILES atom order

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
511-96-6
SMILES
C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey
FWCXELAAYFYCSR-RYKNUXCGSA-N
InChI
InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22-,23+,24+,25+,26+,27-/m1/s1

Weigh it out

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

Names and synonyms

9 names
  • Spirostan-2,3-diol, (2α,3β,5α,25R)-
  • 5α-Spirostan-2α,3β-diol, (25R)-
  • (2α,3β,5α,25R)-Spirostan-2,3-diol
  • (25R)-5α-Spirostan-2α,3β-diol
  • Digin
  • 5α,25D-Spirostan-2α,3β-diol
  • 2α-Hydroxytigogenin
  • NSC 147752
  • (2a,3b,5a,25R)-Spirostan-2,3-diol

Work with Gitogenin

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

Sarsasapogenin126-19-278 % similar Tigogenin77-60-178 % similar Timosaponin A III41059-79-459 % similar (+)-Hecogenin467-55-057 % similar Diosgenin512-04-956 % similar Yamogenin512-06-156 % similar Ruscogenin472-11-754 % similar Tomatidine77-59-852 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook