chempirical

Alfacalcidol

C27H44O2CAS 41294-56-8400.65 g/mol

Open in Covalent MOL file
HOHO
AlcoholAlkene

Properties

Molecular formula
C27H44O2
Molar mass
400.65 g/mol
Exact mass
400.3341 Da
Melting point
136 °C
logP
6.59Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
6
Stereocentres
R, R, R, S, R, Sin SMILES atom order

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number
41294-56-8
SMILES
C=C1/C(=CC=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey
OFHCOWSQAMBJIW-AVJTYSNKSA-N
InChI
InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1

Weigh it out

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

Names and synonyms

21 names · show all
  • 1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3R)-
  • 9,10-Secocholesta-5,7,10(19)-triene-1,3-diol, (1α,3β,5Z,7E)-
  • (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-Dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol
  • 1α-Hydroxycholecalciferol
  • 1α-Hydroxyvitamin D3
  • 1-Hydroxycholecalciferol
  • 1-Hydroxyvitamin D3
  • Un alpha
  • α-Calcidol
  • Alfarol
  • Alphacalcidol
  • Oxydevit
  • Alpharol
  • Bondiol
  • Un alfa
  • Etalpha
  • 1α(OH)D3
  • Alpha D3
  • EinsAlpha
  • (1S)-Hydroxycalciol
  • Tevabone

Work with Alfacalcidol

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

Calcitriol32222-06-382 % similar Tacalcitol57333-96-781 % similar Vitamin D367-97-073 % similar Doxercalciferol54573-75-070 % similar Calcipotriol112828-00-967 % similar Calcipotriol112965-21-667 % similar Maxacalcitol103909-75-765 % similar 1Alpha,25-Dihydroxyvitamin D260133-18-865 % similar

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

Same formula

Calcifediol19356-17-3 trans-3,7-Dimethyl-2,6-octadienyl 5,9,13-trimethyl-4,8,12-tetradecatrienoate51-77-4

Elsewhere

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