chempirical

Tacalcitol

C27H44O3CAS 57333-96-7416.65 g/mol

Open in Covalent MOL file
OHHOHO
AlcoholAlkene

Properties

Molecular formula
C27H44O3
Molar mass
416.65 g/mol
Exact mass
416.3290 Da
logP
5.56Crippen estimate
Polar surface area
60.7 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
6
Stereocentres
R, R, R, R, S, R, Sin SMILES atom order

Identifiers

CAS number
57333-96-7
SMILES
C=C1/C(=CC=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey
BJYLYJCXYAMOFT-RSFVBTMBSA-N
InChI
InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1

Weigh it out

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

Names and synonyms

9 names
  • 1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,4R)-4-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)-
  • 9,10-Secocholesta-5,7,10(19)-triene-1,3,24-triol, (1α,3β,5Z,7E,24R)-
  • (1R,3S,5Z)-4-Methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,4R)-4-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol
  • 1α,24R-Dihydroxyvitamin D3
  • TV 02
  • 1α,24(R)-Dihydroxycholecalciferol
  • PRI 2191
  • Bonalfa
  • Curatoderm

Work with Tacalcitol

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

Alfacalcidol41294-56-881 % similar Doxercalciferol54573-75-075 % similar Maxacalcitol103909-75-767 % similar Calcipotriol112828-00-967 % similar Calcipotriol112965-21-667 % similar 22-Dihydroergocalciferol511-28-466 % similar 1α,25-Dihydroxyvitamin D260133-18-865 % similar Calcipotriol monohydrate147657-22-564 % 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 Calcitriol32222-06-3 Tigogenin77-60-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook