25-Hydroxycholesterol

C₂₇H₄₆O₂CAS 2140-46-7402.66 g/mol

Open in Covalent MOL file

Alcohol Alkene

Properties

Molecular formula: C₂₇H₄₆O₂
Molar mass: 402.66 g/mol
Exact mass: 402.3498 Da
Melting point: 177–179 °C
logP: 6.50Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 5
Stereocentres: R, R, S, S, S, R, S, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2140-46-7

SMILES

C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChIKey

INBGSXNNRGWLJU-ZHHJOTBYSA-N

InChI

InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1

Weigh it out

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

Names and synonyms

5 names

Cholest-5-ene-3,25-diol, (3β)-
Cholest-5-ene-3β,25-diol
(3β)-Cholest-5-ene-3,25-diol
5-Cholesten-3β,25-diol
25-Hydroxy-5-cholestene-3β-ol

Work with 25-Hydroxycholesterol

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

Cholesterol57-88-580 % similar Campesterol474-62-477 % similar Cholenic acid5255-17-470 % similar (-)-Beta-Sitosterol83-46-569 % similar Androstenediol521-17-566 % similar Cholesteryl bromide516-91-663 % similar Cholesteryl chloride910-31-660 % similar Pregnenolone145-13-160 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

6-Ketocholestanol1175-06-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook