22-Dihydroergocalciferol

C₂₈H₄₆OCAS 511-28-4398.68 g/mol

Open in Covalent MOL file

Alcohol Alkene

Properties

Molecular formula: C₂₈H₄₆O
Molar mass: 398.68 g/mol
Exact mass: 398.3549 Da
Melting point: 97 °C
logP: 7.87Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 6
Stereocentres: S, R, R, R, S, Sin SMILES atom order
Double bonds: ZE/Z, in SMILES order

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers
H330 Fatal if inhaled100% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure100% of notifiers

Aggregated from 39 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

511-28-4

SMILES

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

InChIKey

DIPPFEXMRDPFBK-JPWDPSJFSA-N

InChI

InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1

Weigh it out

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

Names and synonyms

9 names

Ergocalciferol, 22,23-dihydro-
(1S,3Z)-4-Methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,4S)-1,4,5-trimethylhexyl]-4H-inden-4-ylidene]ethylidene]cyclohexanol
22,23-Dihydrovitamin D2
22,23-Dihydroergocalciferol
24S-Methylcalciol
22,23-Dihydroercalciol
Cyclohexanol, 4-methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,4S)-1,4,5-trimethylhexyl]-4H-inden-4-ylidene]ethylidene]-, (1S,3Z)-
Vitamin D4
9,10-Secoergosta-5,7,10(19)-trien-3-ol, (3β,5Z,7E)-

Work with 22-Dihydroergocalciferol

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 Calcifediol19356-17-380 % similar (+)-Vitamin D250-14-675 % similar Tacalcitol57333-96-766 % similar 25-Hydroxyvitamin D21343-40-864 % similar Alfacalcidol41294-56-859 % similar Calcitriol32222-06-358 % similar Doxercalciferol54573-75-054 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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