3-{2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

• ChemBase ID: 102156
• Molecular Formular: C28H44O
• Molecular Mass: 396.64836
• Monoisotopic Mass: 396.33921603
• SMILES: CC(C)C(C)/C=C/C(C)C1CCC2/C(=C\C=C/3\CC(O)CCC3=C)/CCCC12C
• Canonical SMILES: OC1CCC(=C)/C(=C\C=C/2\CCCC3(C2CCC3C(/C=C/C(C(C)C)C)C)C)/C1
• 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
• InChIKey: MECHNRXZTMCUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
• IUPAC Traditional name: 3-{2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
• Synonyms: VITAMIN D2 WATER DISPERSABLE USP GRADE; VIOSTEROL (IN CORN OIL); Vitamin D2; d-Arthin; Mykostin; Viosterol; CALCIFEROL IN A GELATIN MATRIX; Ergocalciferol; Vitamin D₂; CALCIFEROL USP GRADE

Database IDs

• CAS Number: 57-87-4; 50-14-6
• EC Number: 200-014-9; 200-352-7
• PubChem SID: 162088416
• PubChem CID: 71299657

CALCULATED PROPERTIES

• Acid pKa: 18.384342
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.050558
• LogD (pH = 7.4): 7.050558
• Log P: 7.050558
• Molar Refractivity: 128.8897 cm^3
• Polarizability: 49.86576 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 115-118 °C; 168

Safety Information

• Storage Condition: 2-8°C; 2-8°C, Desiccate, Store Under Nitrogen, Protect from light; Room Temperature (15-30°C)
• RTECS: KE1050000
• European Hazard Symbols: Corrosive (C); Highly toxic (T+)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: II
• Australian Hazchem: 2XE
• Risk Statements: R:28-34
• Safety Statements: S:27/28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

Product Information

• Grade: USP

DETAILS

MP Biomedicals - 02101196

Ergosterol, Vitamin D₂
Adjusted to yield 850,000 I.U./g.
USP grade calciferol in a gelatin matrix.

MP Biomedicals - 02100383

Crystalline
Protect from light and air
40 units Vitamin D/μg

MP Biomedicals - 02103279

Dry
Ergocalciferol
500,000 U.S.P. units D₂ per gram

MP Biomedicals - 02103253

Irradiated ergosterol: 1 million USP units
Vitamin D per gram in corn oil.
Not precipitated by digitonin.