chempirical

22-Dihydroergocalciferol

C28H46OCAS 511-28-4398.68 g/mol

Open in Covalent MOL file
HO
AlcoholAlkene

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 Ų
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

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

PubChem CAS Common Chemistry NIST WebBook Wikipedia