chempirical

1α,25-Dihydroxyvitamin D2

C28H44O3CAS 60133-18-8428.66 g/mol

Open in Covalent MOL file
OHHOHO
AlcoholAlkene

Properties

Molecular formula
C28H44O3
Molar mass
428.66 g/mol
Exact mass
428.3290 Da
logP
5.73Crippen estimate
Polar surface area
60.7 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
5
Stereocentres
R, R, R, S, S, R, Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
60133-18-8
SMILES
C=C1/C(=CC=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey
ZGLHBRQAEXKACO-XJRQOBMKSA-N
InChI
InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26+,28-/m1/s1

Weigh it out

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

Names and synonyms

10 names
  • 1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,2E)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)-
  • 9,10-Secoergosta-5,7,10(19),22-tetraene-1,3,25-triol, (1α,3β,5Z,7E,22E)-
  • (1R,3S,5Z)-4-Methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,2E)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol
  • 1α,25-Dihydroxycalciferol
  • 1α,25-Dihydroxyergocalciferol
  • Ercalcitriol
  • Ro 17-6218
  • 1,25-Dihydroxyergocalciferol
  • 1,25-Dihydroxyvitamin D2
  • 1,25-Dihydroxycalciferol

Work with 1α,25-Dihydroxyvitamin D2

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

Doxercalciferol54573-75-080 % similar Calcipotriol112828-00-976 % similar Calcipotriol112965-21-676 % similar 25-Hydroxyvitamin D21343-40-875 % similar Calcipotriol monohydrate147657-22-573 % similar Paricalcitol131918-61-173 % similar Calcitriol32222-06-366 % similar Alfacalcidol41294-56-865 % similar

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

Same formula

Nandrolone decanoate360-70-3

Elsewhere

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