Calcifediol

C₂₇H₄₄O₂CAS 19356-17-3400.65 g/mol

Open in Covalent MOL file

Alcohol Alkene

Properties

Molecular formula: C₂₇H₄₄O₂
Molar mass: 400.65 g/mol
Exact mass: 400.3341 Da
logP: 6.73Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 6
Stereocentres: S, R, R, R, Sin SMILES atom order
Double bonds: ZE/Z, in SMILES order

Hazards

Danger

H301+H311 Toxic if swallowed or in contact with skin90.7% of notifiers
H301 Toxic if swallowed93% of notifiers
H311 Toxic in contact with skin90.7% of notifiers
H330 Fatal if inhaled90.7% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure100% of notifiers

Aggregated from 43 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, P319, P320, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number

19356-17-3

SMILES

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

InChIKey

JWUBBDSIWDLEOM-DTOXIADCSA-N

InChI

InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

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

Names and synonyms

21 names · show all

1H-Indene-1-pentanol, 4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-α,α,ε,7a-tetramethyl-, (εR,1R,3aS,4E,7aR)-
9,10-Secocholesta-5,7,10(19)-triene-3β,25-diol
9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, (3β,5Z,7E)-
(εR,1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-Hydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-α,α,ε,7a-tetramethyl-1H-indene-1-pentanol
25-Hydroxycholecalciferol
Cholecalciferol, 25-hydroxy-
25-Hydroxyvitamin D3
5,6-cis-25-Hydroxyvitamin D3
25-Hydroxyvitamin D
Calcidiol
Ro 8-8892
Calderol
Hidroferol
U 32070E
25-HCC
Dedrogyl
Didrogyl
Rovimix hy-D
Hy-D
25-Hydroxyl-vitamin D3
Rayaldee

Work with Calcifediol

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

Vitamin D367-97-081 % similar 22-Dihydroergocalciferol511-28-480 % similar Calcitriol32222-06-373 % similar (+)-Vitamin D250-14-667 % similar 25-Hydroxyvitamin D21343-40-865 % similar Tacalcitol57333-96-759 % similar Eldecalcitol104121-92-858 % similar Maxacalcitol103909-75-755 % similar

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

Same formula

Alfacalcidol41294-56-8 trans-3,7-Dimethyl-2,6-octadienyl 5,9,13-trimethyl-4,8,12-tetradecatrienoate51-77-4

Elsewhere

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