chempirical

Calcitriol

C27H44O3CAS 32222-06-3416.65 g/mol

Open in Covalent MOL file
OHHOHO
AlcoholAlkene

Properties

Molecular formula
C27H44O3
Molar mass
416.65 g/mol
Exact mass
416.3290 Da
Melting point
113 °C
logP
5.70Crippen estimate
Polar surface area
60.7 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
6
Stereocentres
R, R, R, S, R, Sin SMILES atom order

Identifiers

CAS number
32222-06-3
SMILES
C=C1/C(=CC=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey
GMRQFYUYWCNGIN-NKMMMXOESA-N
InChI
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

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

Names and synonyms

23 names · show all
  • 1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)-
  • 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1α,3β,5Z,7E)-
  • (1R,3S,5Z)-4-Methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol
  • 1,25-Dihydroxycholecalciferol
  • 1α,25-Dihydroxycholecalciferol
  • 1α,25-Dihydroxyvitamin D3
  • 1,25-Dihydroxyvitamin D3
  • 1,25-Dihydroxyvitamin D
  • Ro 21-5535
  • Soltriol
  • Calcijex
  • Rocaltrol
  • 1α,25-(OH)2D3
  • Topitriol
  • Silkis
  • Toptriol
  • Dihydroxyvitamin D3
  • (3β,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trienetriol
  • Panbonis
  • Solbone P
  • DN 101
  • 1α,25-Hydroxyl-vitamin D3
  • 1a,25-Dihydroxyvitamin D3

Work with Calcitriol

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

Alfacalcidol41294-56-882 % similar Maxacalcitol103909-75-776 % similar Calcifediol19356-17-373 % similar Doxercalciferol54573-75-069 % similar 1α,25-Dihydroxyvitamin D260133-18-866 % similar Calcipotriol112828-00-966 % similar Calcipotriol112965-21-666 % similar Calcipotriol monohydrate147657-22-563 % similar

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

Same formula

Sarsasapogenin126-19-2 Paricalcitol131918-61-1 Dromostanolone enanthate13425-31-5 Tacalcitol57333-96-7 Tigogenin77-60-1

Elsewhere

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