25-Hydroxyvitamin D2

Molecule structure of 25-Hydroxyvitamin D2 (CAS NO.21343-40-8):

IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-Hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 
Molecular Weight: 412.64776 g/mol
Molecular Formula: C₂₈H₄₄O₂ 
Density: 1.02 g/cm³ 
Boiling Point: 542.3 °C at 760 mmHg 
Flash Point: 225.9 °C
Index of Refraction: 1.542
Molar Refractivity: 127.35 cm³
Molar Volume: 404 cm³
Surface Tension: 40.6 dyne/cm 
Enthalpy of Vaporization: 94.33 kJ/mol
Vapour Pressure: 5.06E-14 mmHg at 25 °C 
Storage Temp.: −20 °C
XLogP3-AA: 6
H-Bond Donor: 2
H-Bond Acceptor: 2
Rotatable Bond Count: 5
Exact Mass: 412.334131
MonoIsotopic Mass: 412.334131
Topological Polar Surface Area: 40.5
Heavy Atom Count: 30
Canonical SMILES: CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
Isomeric SMILES: C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
InChI: InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-26+,28-/m1/s1
InChIKey: KJKIIUAXZGLUND-ICCVIKJNSA-N
Classification Code: Bone Density Conservation Agents; Growth Substances; Micronutrients; Vitamins

RIDADR: UN2811 6.1/PG 2
F: 8-10-19

 25-Hydroxyvitamin D2 (CAS NO.21343-40-8) is also named as 25-Hydroxyergocalciferol ; 9,10-Secoergosta-5,7,10(19),22-tetraene-3,25-diol, (3beta,5Z,7E,22E)- .