Stigmasterol

C₂₉H₄₈OCAS 83-48-7412.70 g/mol

Open in Covalent MOL file

Alcohol Alkene

Properties

Molecular formula: C₂₉H₄₈O
Molar mass: 412.70 g/mol
Exact mass: 412.3705 Da
Melting point: 170 °C
logP: 7.80Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 5
Stereocentres: S, R, R, S, S, S, R, S, Rin SMILES atom order
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H302 Harmful if swallowed25% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation25% of notifiers
H319 Causes serious eye irritation25% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation25% of notifiers
H413 May cause long lasting harmful effects to aquatic life25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, 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

83-48-7

SMILES

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

InChIKey

HCXVJBMSMIARIN-PHZDYDNGSA-N

InChI

InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1

Weigh it out

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

Names and synonyms

14 names · show all

Stigmasta-5,22-dien-3-ol, (3β,22E)-
Stigmasta-5,22-dien-3β-ol
(3β,22E)-Stigmasta-5,22-dien-3-ol
Stigmasterin
24-Ethyl-5,22-cholestadien-3β-ol
β-Stigmasterol
(24S)-24-Ethylcholesta-5,22-dien-3β-ol
(24S)-5,22-Stigmastadien-3β-ol
δ5,22-Stigmastadien-3β-ol
δ5-Stigmasterol
(24S)-Stigmast-5,22-dien-3β-ol
NSC 8095
24β-Ethyl-5,22-cholestadien-3β-ol
Stigmasta-5,22(E)-dien-3β-ol

Work with Stigmasterol

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

(-)-Beta-Sitosterol83-46-569 % similar Campesterol474-62-467 % similar Stigmasterol 3-O-β-D-glucopyranoside19716-26-865 % similar Androstenediol521-17-563 % similar Cholesterol57-88-560 % similar 25-Hydroxycholesterol2140-46-759 % similar Cholenic acid5255-17-457 % similar Pregnenolone145-13-157 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Alpha-spinasterol481-18-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia