(1R,3S)-5-{2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene](1-2H)ethylidene}-4-(2H2)methylidenecyclohexane-1,3-diol

• ChemBase ID: 144412
• Molecular Formular: C28H44O3
• Molecular Mass: 428.64716
• Monoisotopic Mass: 428.32904527
• SMILES: C=C1[C@H](C[C@@H](C/C/1=C\C=C\1/CCC[C@]2([C@H]1CC[C@@H]2[C@H](C)C=C[C@H](C)C(C)(C)O)C)O)O
• Canonical SMILES: O[C@H]1C[C@H](O)C(=C)/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@@H](C=C[C@@H](C(O)(C)C)C)C)C)/C1
• InChI: InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9?,21-11?,22-12+/t18-,19+,23-,24-,25+,26+,28-/m1/s1
• InChIKey: ZGLHBRQAEXKACO-SUZYBKMGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-5-{2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene](1-^2H)ethylidene}-4-(^2H₂)methylidenecyclohexane-1,3-diol
• IUPAC Traditional name: (1R,3S)-5-{2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene](1-^2H)ethylidene}-4-(^2H₂)methylidenecyclohexane-1,3-diol
• Synonyms: 1α,25-Dihydroxycalciferol (6,19,19-d3) solution; 1α,25-Dihydroxyvitamin D2 (6,19,19-d3) solution

Database IDs

• EC Number: 200-578-6
• MDL Number: MFCD19105635
• PubChem SID: 162238627
• PubChem CID: 71311082

CALCULATED PROPERTIES

• Acid pKa: 14.392874
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.353792
• LogD (pH = 7.4): 4.353792
• Log P: 4.353792
• Molar Refractivity: 132.1207 cm^3
• Polarizability: 51.0291 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 14 °C; 57.2 °F
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F)
• German water hazard class: 1
• Risk Statements: 11
• Safety Statements: 7-16
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Storage Temperature: -20°C

Product Information

• Purity: 95% (CP)
• Concentration: 100 μg/mL in ethanol; 5 μg/mL in ethanol; 50 μg/mL in ethanol
• Isotopic Purity: 99 atom % D
• Shelf Life: 3 mo. at -20 °C (Please inquire with isosales@sial.com for a batch specific expiration date)
• Mol. Weight: mol wt 431.64 by atom % calculation
• Empirical Formula (Hill Notation): C28D3H41O3