Neoruscogenin

C₂₇H₄₀O₄CAS 17676-33-4428.61 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkene Ether

Properties

Molecular formula: C₂₇H₄₀O₄
Molar mass: 428.61 g/mol
Exact mass: 428.2927 Da
logP: 4.60Crippen estimate
Polar surface area: 58.9 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 0
Stereocentres: R, S, S, S, R, R, R, S, S, R, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers

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

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

17676-33-4

SMILES

C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C

InChIKey

ALTRINCJVPIQNK-NHIXJPGBSA-N

InChI

InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3/t16-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1

Weigh it out

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

Names and synonyms

4 names

Spirosta-5,25(27)-diene-1,3-diol, (1β,3β)-
Spirosta-5,25(27)-diene-1β,3β-diol
(1β,3β)-Spirosta-5,25(27)-diene-1,3-diol
25(27)-Dehydroruscogenin

Work with Neoruscogenin

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

Ruscogenin472-11-774 % similar Diosgenin512-04-956 % similar Yamogenin512-06-156 % similar Ophiopogonin D945619-74-949 % similar Solasodine126-17-047 % similar Trillin14144-06-044 % similar Sarsasapogenin126-19-242 % similar Tigogenin77-60-142 % similar

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

Same formula

Hydroxyprogesterone caproate630-56-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook