Diosgenin

C₂₇H₄₂O₃CAS 512-04-9414.63 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkene Ether

Properties

Molecular formula: C₂₇H₄₂O₃
Molar mass: 414.63 g/mol
Exact mass: 414.3134 Da
Melting point: 205.5 °C
logP: 5.71Crippen estimate
Polar surface area: 38.7 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0
Stereocentres: R, R, S, S, S, S, R, S, S, R, Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation28.6% of notifiers
H319 Causes serious eye irritation28.6% of notifiers
H335 May cause respiratory irritation28.6% of notifiers
H413 May cause long lasting harmful effects to aquatic life57.1% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

512-04-9

SMILES

C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C

InChIKey

WQLVFSAGQJTQCK-VKROHFNGSA-N

InChI

InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,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

Spirost-5-en-3-ol, (3β,25R)-
Spirost-5-en-3β-ol, (25R)-
25D-Spirost-5-en-3β-ol
Spiro[8H-naphth[2′,1′:4,5]indeno[2,1-b]furan-8,2′-[2H]pyran], spirost-5-en-3-ol deriv.
(3β,25R)-Spirost-5-en-3-ol
Nitogenin
(25R)-Spirost-5-en-3β-ol
25α-Spirost-5-en-3β-ol
NSC 33396

Work with Diosgenin

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Yamogenin512-06-1Diastereomer

Similar compounds

Ruscogenin472-11-776 % similar Solasodine126-17-072 % similar Trillin14144-06-070 % similar Sarsasapogenin126-19-264 % similar Tigogenin77-60-164 % similar (+)-Dioscin19057-60-463 % similar Prosapogenin A19057-67-162 % similar Gracillin19083-00-261 % similar

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

Same formula

Methenolone enanthate303-42-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia