(1S)-3-{2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene](1-2H)ethylidene}-4-(2H2)methylidenecyclohexan-1-ol

• ChemBase ID: 143105
• Molecular Formular: C27H44O
• Molecular Mass: 384.63766
• Monoisotopic Mass: 384.33921603
• SMILES: C=C1CC[C@@H](C/C/1=C\C=C\1/CCC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCCC(C)C)C)O
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C\1/C[C@@H](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/b22-12?,23-13+/t21-,24+,25-,26+,27-/m1/s1
• InChIKey: QYSXJUFSXHHAJI-SIFABRIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-3-{2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene](1-^2H)ethylidene}-4-(^2H₂)methylidenecyclohexan-1-ol
• IUPAC Traditional name: (1S)-3-{2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-hexahydro-1H-inden-4-ylidene](1-^2H)ethylidene}-4-(^2H₂)methylidenecyclohexan-1-ol
• Synonyms: Calciol (6,19,19-d3) solution; Cholecalciferol (6,19,19-d3) solution; Vitamin D3(6,19,19-d3) solution; 维生素 D3(6,19,19-d3) 溶液; 胆钙化醇 (6,19,19-d3); 胆骨化醇 (6,19,19-d3)

Database IDs

• EC Number: 200-578-6
• MDL Number: MFCD11656127
• PubChem SID: 162237327
• PubChem CID: 71310874

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

• Flash Point: 14 °C; 57.2 °F

Safety Information

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

Product Information

• Purity: 97% (CP)
• Concentration: 1 mg/mL in ethanol; 100 μg/mL in ethanol
• Isotopic Purity: 97 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 387.57 by atom % calculation
• Empirical Formula (Hill Notation): C27D3H41O

DETAILS

Sigma Aldrich - 731285

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.