chempirical

25-Hydroxyvitamin D

C28H44O2CAS 21343-40-8412.66 g/mol

Open in Covalent MOL file
HOOH
AlcoholAlkene

Properties

Molecular formula
C28H44O2
Molar mass
412.66 g/mol
Exact mass
412.3341 Da
logP
6.76Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
5
Stereocentres
S, R, R, R, S, Sin SMILES atom order
Double bonds
Z, EE/Z, in SMILES order

Identifiers

CAS number
21343-40-8
SMILES
C=C1CC[C@H](O)C/C1=C/C=C1CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)(C)O)CC[C@@H]12
InChIKey
KJKIIUAXZGLUND-ICCVIKJNSA-N
InChI
InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,28-/m1/s1

Weigh it out

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

Names and synonyms

8 names
  • Cyclohexanol, 4-methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethyl-2-hexenyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1S,3Z)-
  • 9,10-Secoergosta-5,7,10(19),22-tetraene-3β,25-diol
  • 9,10-Secoergosta-5,7,10(19),22-tetraene-3,25-diol, (3β,5Z,7E,22E)-
  • (1S,3Z)-4-Methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethyl-2-hexenyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]cyclohexanol
  • 25-Hydroxyergocalciferol
  • 25-Hydroxyvitamin D2
  • 25-Hydroxycalciferol
  • Ercalcidiol

Work with 25-Hydroxyvitamin D

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 D250-14-679 % similar 1α,25-Dihydroxyvitamin D260133-18-875 % similar Paricalcitol131918-61-171 % similar Calcifediol19356-17-365 % similar 22-Dihydroergocalciferol511-28-464 % similar Vitamin D367-97-063 % similar Calcipotriol112828-00-956 % similar Calcipotriol112965-21-656 % similar

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

Same formula

Doxercalciferol54573-75-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook