chempirical

Eldecalcitol

C30H50O5CAS 104121-92-8490.73 g/mol

Open in Covalent MOL file
OHHOOHOHO
AlcoholAlkeneEther

Properties

Molecular formula
C30H50O5
Molar mass
490.73 g/mol
Exact mass
490.3658 Da
Melting point
126–128 °C
logP
5.08Crippen estimate
Polar surface area
90.2 Ų
H-bond donors / acceptors
4 / 5
Rotatable bonds
10
Stereocentres
R, R, R, S, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
104121-92-8
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@@H](OCCCO)[C@@H]1O
InChIKey
FZEXGDDBXLBRTD-AYIMTCTASA-N
InChI
InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1

Weigh it out

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Names and synonyms

7 names
  • 1,3-Cyclohexanediol, 2-(3-hydroxypropoxy)-4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,2R,3R,5Z)-
  • 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, 2-(3-hydroxypropoxy)-, (1α,2β,3β,5Z,7E)-
  • (1R,2R,3R,5Z)-2-(3-Hydroxypropoxy)-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
  • ED 71
  • 2β-(3-Hydroxypropoxy)-1α,25-dihydroxyvitamin D3
  • Edirol
  • 2-(3-Hydroxypropoxy)calcitriol

Work with Eldecalcitol

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

Calcitriol32222-06-362 % similar Calcifediol19356-17-358 % similar Maxacalcitol103909-75-753 % similar Tacalcitol57333-96-753 % similar Alfacalcidol41294-56-851 % similar Vitamin D367-97-047 % similar 22-Dihydroergocalciferol511-28-446 % similar Doxercalciferol54573-75-042 % similar

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

Same formula

Alisol A19885-10-0 Cycloastragenol78574-94-4 Cyclogalegenin84605-18-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook