Vitamin D3

C₂₇H₄₄OCAS 67-97-0384.65 g/mol

Open in Covalent MOL file

Alcohol Alkene

Properties

Molecular formula: C₂₇H₄₄O
Molar mass: 384.65 g/mol
Exact mass: 384.3392 Da
Density: 0.94 g/mL
Melting point: 84–85 °C
Water solubility: insoluble
logP: 7.62Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 6
Stereocentres: S, R, R, R, Sin SMILES atom order
Double bonds: ZE/Z, in SMILES order

Hazards

Danger

H300 Fatal if swallowedAcute toxicity, oral
H310 Fatal in contact with skinAcute toxicity, dermal
H330 Fatal if inhaledAcute toxicity, inhalation
H372 Causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number

67-97-0

SMILES

C=C1CC[C@H](O)C/C1=C/C=C1CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12

InChIKey

QYSXJUFSXHHAJI-YRZJJWOYSA-N

InChI

InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

Weigh it out

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

Names and synonyms

44 names · show all

Cyclohexanol, 3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1S,3Z)-
Cholecalciferol
9,10-Secocholesta-5,7,10(19)-trien-3-ol, (3β,5Z,7E)-
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-Dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylenecyclohexanol
Delsterol
Deparal
Oleovitamin D3
Ricketon
Trivitan
D3-Vigantol
9,10-Secocholesta-5,7,10(19)-trien-3β-ol
Vitinc dan-dee-3
Vigorsan
Colecalciferol
Calciol
Quintox
Vi-de3
Arachitol
Granuvit D3
Videkhol
FeraCol
Devaron
NSC 375571
Dry vitamin D3 100CWS/AM
Lutavit D
Riken D3 oil 20
Duphafral D3 1000
Ekostop D3
Calcirol
Oleovit D3
UVEDOSE
Riken D3 oil 100
Decristol
Minisun
Vigantoletten
High-D 2X
Plivit D3
Aquadetrim
Vitamin D3 S 50t
Devikap
OsteVit D
Vigantol
Rovimix D3 500
CapsuDar D3 100E

Work with Vitamin D3

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

Calcifediol19356-17-381 % similar 22-Dihydroergocalciferol511-28-481 % similar Alfacalcidol41294-56-873 % similar (+)-Vitamin D250-14-668 % similar 25-Hydroxyvitamin D21343-40-863 % similar Calcitriol32222-06-359 % similar Tacalcitol57333-96-758 % similar Doxercalciferol54573-75-049 % similar

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

Same formula

Tachysterol317592-07-3 7-Dehydrocholesterol434-16-2 Cholestenone601-57-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook