chempirical

(+)-Vitamin D2

C28H44OCAS 50-14-6396.66 g/mol

Open in Covalent MOL file
HO
AlcoholAlkene

Properties

Molecular formula
C28H44O
Molar mass
396.66 g/mol
Exact mass
396.3392 Da
Melting point
115–118 °C
logP
7.64Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
5
Stereocentres
S, R, R, R, R, Sin SMILES atom order
Double bonds
Z, EE/Z, in SMILES order

Identifiers

CAS number
50-14-6
SMILES
C=C1CC[C@H](O)C/C1=C/C=C1CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
InChIKey
MECHNRXZTMCUDQ-RKHKHRCZSA-N
InChI
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1

Weigh it out

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

Names and synonyms

53 names · show all
  • Cyclohexanol, 4-methylene-3-[(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]-, (1S,3Z)-
  • Ergocalciferol
  • 9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (3β,5Z,7E,22E)-
  • Cyclohexanol, 4-methylene-3-[2-[tetrahydro-7a-methyl-1-(1,4,5-trimethyl-2-hexenyl)-4(3aH)-indanylidene]ethylidene]-
  • (1S,3Z)-4-Methylene-3-[(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]cyclohexanol
  • D-Arthin
  • Calciferol
  • Condocaps
  • Condol
  • Crystallina
  • Davitamon D
  • Davitin
  • Decaps
  • Dee-osterol
  • Dee-ron
  • Dee-ronal
  • Deratol
  • Deltalin
  • Detalup
  • Diactol
  • Divit urto
  • Doral
  • Drisdol
  • Ergorone
  • Ertron
  • Fortodyl
  • Geltabs
  • Hi-deratol
  • Infron
  • Mulsiferol
  • Mykostin
  • Oleovitamin D2
  • Ostelin
  • Metadee
  • Radiostol
  • Radsterin
  • Shock-ferol
  • Viosterol
  • Vitavel-D
  • Vitamin D2
  • 9,10-Secoergosta-5,7,10(19),22-tetraen-3β-ol
  • Buco-D
  • Rodine C
  • D-Tracetten
  • Osteil
  • De-rat concentrate
  • Sterogyl
  • Oleovitamin D
  • Mina D2
  • Uvesterol D
  • Vio D
  • NSC 62792
  • Ercalciol

Work with (+)-Vitamin 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

25-Hydroxyvitamin D21343-40-879 % similar 22-Dihydroergocalciferol511-28-475 % similar Doxercalciferol54573-75-073 % similar Vitamin D367-97-068 % similar Calcifediol19356-17-367 % similar Calcipotriol112828-00-960 % similar Calcipotriol112965-21-660 % similar 1α,25-Dihydroxyvitamin D260133-18-858 % similar

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

Same formula

Ergosterol57-87-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook