chempirical

Doxercalciferol

C28H44O2CAS 54573-75-0412.66 g/mol

Open in Covalent MOL file
HOHO
AlcoholAlkene

Properties

Molecular formula
C28H44O2
Molar mass
412.66 g/mol
Exact mass
412.3341 Da
logP
6.61Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
5
Stereocentres
R, R, R, R, S, R, Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
54573-75-0
SMILES
C=C1/C(=CC=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey
HKXBNHCUPKIYDM-CGMHZMFXSA-N
InChI
InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1

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Names and synonyms

9 names
  • 1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)-
  • 9,10-Secoergosta-5,7,10(19),22-tetraene-1,3-diol, (1α,3β,5Z,7E,22E,24R)-
  • (1R,3S,5Z)-4-Methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol
  • 1α-Hydroxyvitamin D2
  • 1α-Hydroxyergocalciferol
  • 1-Hydroxyergocalciferol
  • 1-Hydroxyvitamin D2
  • TSA 840
  • Hectorol

Work with Doxercalciferol

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

Calcipotriol112828-00-983 % similar Calcipotriol112965-21-683 % similar 1α,25-Dihydroxyvitamin D260133-18-880 % similar Calcipotriol monohydrate147657-22-579 % similar Tacalcitol57333-96-775 % similar (+)-Vitamin D250-14-673 % similar Alfacalcidol41294-56-870 % similar Calcitriol32222-06-369 % similar

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

Same formula

25-Hydroxyvitamin D21343-40-8

Elsewhere

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