chempirical

7-Dehydrocholesterol

C27H44OCAS 434-16-2384.65 g/mol

Open in Covalent MOL file
OH
AlcoholAlkene

Properties

Molecular formula
C27H44O
Molar mass
384.65 g/mol
Exact mass
384.3392 Da
Melting point
150.5 °C
logP
7.31Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
5
Stereocentres
R, R, R, S, R, S, Rin SMILES atom order

Hazards

Aggregated from 108 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P501

Identifiers

CAS number
434-16-2
SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey
UCTLRSWJYQTBFZ-DDPQNLDTSA-N
InChI
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1

Weigh it out

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

Names and synonyms

11 names
  • Cholesta-5,7-dien-3-ol, (3β)-
  • Cholesta-5,7-dien-3β-ol
  • (3β)-Cholesta-5,7-dien-3-ol
  • Cholesterol, 7-dehydro-
  • Provitamin D3
  • Dehydrocholesterol
  • 7-Dehydrocholesterin
  • 7,8-Didehydrocholesterol
  • δ7-Cholesterol
  • δ5,7-Cholestadien-3β-ol
  • NSC 18159

Work with 7-Dehydrocholesterol

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

Ergosterol57-87-466 % similar Cholesterol57-88-560 % similar 3-Hydroxy-5,7-pregnadien-20-one81968-78-760 % similar 6-Ketocholestanol1175-06-050 % similar 25-Hydroxycholesterol2140-46-748 % similar Alfacalcidol41294-56-847 % similar Campesterol474-62-446 % similar Cholestanol80-97-745 % similar

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

Same formula

Tachysterol317592-07-3 Cholestenone601-57-0 Vitamin D367-97-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia