(1S)-3-{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)methylidenecyclohexan-1-ol

• ChemBase ID: 142523
• Molecular Formular: C28H44O2
• Molecular Mass: 412.64776
• Monoisotopic Mass: 412.33413065
• SMILES: C=C1CC[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
• Canonical SMILES: O[C@H]1CCC(=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/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9?,22-12?,23-13+/t20-,21+,24+,25-,26+,28-/m1/s1
• InChIKey: KJKIIUAXZGLUND-QHJICBBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-3-{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)methylidenecyclohexan-1-ol
• IUPAC Traditional name: (1S)-3-{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)methylidenecyclohexan-1-ol
• Synonyms: 25-Hydroxyergocalciferol (6,19,19-d3) solution; 25-Hydroxycalciferol (6,19,19-d3) solution; 25-Hydroxyvitamin D2 (6,19,19-d3) solution; 25-Hydroxyergocalciferol (6,19,19-d3); 25-Hydroxycalciferol (6,19,19-d3); 25-Hydroxyvitamin D2 (6,19,19-d3); 25-羟基钙化醇 (6,19,19-d3) 溶液; 25-羟麦角甾醇 (6,19,19-d3) 溶液; 25-羟基维生素 D2 (6,19,19-d3) 溶液; 25-羟基钙化醇 (6,19,19-d3); 25-羟麦角甾醇 (6,19,19-d3); 25-羟基维生素 D2 (6,19,19-d3)

Database IDs

• CAS Number: 1217467-39-4
• EC Number: 200-578-6
• MDL Number: MFCD11656527
• PubChem SID: 162236752
• PubChem CID: 71310751

CALCULATED PROPERTIES

• Acid pKa: 18.384342
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.6573973
• LogD (pH = 7.4): 5.6573973
• Log P: 5.6573973
• Molar Refractivity: 130.6488 cm^3
• Polarizability: 50.44043 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2810
• German water hazard class: 1; 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 11; 63-25
• Safety Statements: 36-45; 7-16
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H301-H361
• GHS Precautionary statements: P210; P281-P301 + P310
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: 97% (CP); 98% (CP)
• Concentration: 100 μg/mL in ethanol; 5 μg/mL in ethanol; 50 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 415.58 by atom % calculation
• Empirical Formula (Hill Notation): C28D3H41O2

DETAILS

Sigma Aldrich - 705497

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.