5-{2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

• ChemBase ID: 104057
• Molecular Formular: C27H44O3
• Molecular Mass: 416.63646
• Monoisotopic Mass: 416.32904527
• SMILES: CC(CCCC(C)(C)O)C1CCC2/C(=C\C=C/3\CC(O)CC(O)C3=C)/CCCC12C
• Canonical SMILES: OC1CC(O)C(=C)/C(=C\C=C/2\CCCC3(C2CCC3C(CCCC(O)(C)C)C)C)/C1
• InChI: InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3
• InChIKey: GMRQFYUYWCNGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
• IUPAC Traditional name: 5-{2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
• Synonyms: 1-alpha-25-Dihydroxycholecalciferol; 1,25-Dihydroxyvitamin D3 in ethanol; 1,25-DIHYDROXYVITAMIN D3

Database IDs

• CAS Number: 32222-06-3
• EC Number: 250-963-8
• PubChem SID: 162090753
• PubChem CID: 6376279

CALCULATED PROPERTIES

• Acid pKa: 14.392874
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.350741
• LogD (pH = 7.4): 4.350741
• Log P: 4.350741
• Molar Refractivity: 126.5325 cm^3
• Polarizability: 49.421616 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C, Protect from light
• RTECS: FZ4645000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2810
• Hazard Class: 6.1
• Packing Group: I
• Australian Hazchem: 2XE
• Risk Statements: R:28
• Safety Statements: S:28-29-36/37/39-45
• EU Classification: T1
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02154300

Purity: 99% Colorless oil