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

• ChemBase ID: 102341
• Molecular Formular: C27H44O
• Molecular Mass: 384.63766
• Monoisotopic Mass: 384.33921603
• SMILES: CC(C)CCCC(C)C1CCC2/C(=C\C=C/3\CC(O)CCC3=C)/CCCC12C
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC/C/2=C/C=C\1/CC(O)CCC1=C)C)C
• InChI: InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3
• InChIKey: QYSXJUFSXHHAJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[7a-methyl-1-(6-methylheptan-2-yl)-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
• IUPAC Traditional name: 3-{2-[7a-methyl-1-(6-methylheptan-2-yl)-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
• Synonyms: Cholecalciferol; VITAMIN D3; VITAMIN D3 POWDER WITH CORN STARCH

Database IDs

• CAS Number: 67-97-0
• EC Number: 200-673-2
• PubChem SID: 162089569
• PubChem CID: 57484195

CALCULATED PROPERTIES

• Acid pKa: 18.384342
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.1254606
• LogD (pH = 7.4): 7.1254606
• Log P: 7.1254606
• Molar Refractivity: 123.2245 cm^3
• Polarizability: 48.251457 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C

Safety Information

• Storage Condition: 2-8°C
• RTECS: VS2900000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: II
• Australian Hazchem: 2XE
• Risk Statements: R:25
• Safety Statements: S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

DETAILS

MP Biomedicals - 02103280

1 million USP units of cholecalciferol per gram min.
In corn endosperm carrier 400,000 units/g

MP Biomedicals - 02101224

Crystalline