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

• ChemBase ID: 142522
• Molecular Formular: C28H44O
• Molecular Mass: 396.64836
• Monoisotopic Mass: 396.33921603
• SMILES: C=C1CC[C@@H](C/C/1=C\C=C\1/CCC[C@]2([C@H]1CC[C@@H]2[C@H](C)C=C[C@H](C)C(C)C)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(C)C)C)C)C)/C1
• InChI: InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9?,23-12?,24-13+/t20-,22+,25-,26+,27-,28+/m0/s1
• InChIKey: MECHNRXZTMCUDQ-HCZWGFOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-3-{2-[(1R,3aS,7aR)-1-[(2R,5R)-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,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene](1-^2H)ethylidene}-4-(^2H₂)methylidenecyclohexan-1-ol
• Synonyms: Calciferol (6,19,19-d3); Ercalciol (6,19,19-d3); Ergocalciferol (6,19,19-d3); Vitamin D2 (6,19,19-d3); Calciferol (6,19,19-d3) solution; Ercalciol (6,19,19-d3) solution; Ergocalciferol (6,19,19-d3) solution; Vitamin D2 (6,19,19-d3) solution; 丁二素(6,19,19-d3); 钙化醇(6,19,19-d3); 麦角骨化醇(6,19,19-d3); 维生素 D2 (6,19,19-d3); 丁二素(6,19,19-d3) 溶液; 钙化醇(6,19,19-d3) 溶液; 麦角骨化醇(6,19,19-d3) 溶液; 维生素 D2 (6,19,19-d3) 溶液

Database IDs

• CAS Number: 1217448-46-8
• EC Number: 200-578-6
• MDL Number: MFCD11656674
• PubChem SID: 162236751
• PubChem CID: 71310750

CALCULATED PROPERTIES

• Acid pKa: 18.384342
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.050558
• LogD (pH = 7.4): 7.050558
• Log P: 7.050558
• Molar Refractivity: 128.8897 cm^3
• Polarizability: 49.86576 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 114-118 °C
• Flash Point: 11 °C; 14 °C; 51.8 °F; 57.2 °F
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F); Highly toxic (T+); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 1; 2
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 11; 11-20; 24/25-26-48/25
• Safety Statements: 16; 28-36/37-45; 7-16
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H301-H311-H330-H372
• GHS Precautionary statements: P210; P260-P280-P284-P301 + P310-P310
• RID/ADR: UN 2811 6.1/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: 98% (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); 6 mo. at -20 °C (Please inquire with isosales@sial.com for a batch specific expiration date.)
• Mol. Weight: mol wt 399.58 by atom % calculation; mol wt 399.62 by atom % calculation
• Empirical Formula (Hill Notation): C28D3H41O

DETAILS

Sigma Aldrich - 705489

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.