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

• ChemBase ID: 141747
• Molecular Formular: C27H44O3
• Molecular Mass: 416.63646
• Monoisotopic Mass: 416.32904527
• 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)CCCC(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](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/b20-10?,21-11+/t18-,22-,23-,24+,25+,27-/m1/s1
• InChIKey: GMRQFYUYWCNGIN-MIDJZWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-5-{2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-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)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene](1-^2H)ethylidene}-4-(^2H₂)methylidenecyclohexane-1,3-diol
• Synonyms: 1α,25-Dihydroxycholecalciferol (6,19,19-d3); Calcitriol (6,19,19-d3); 1α,25-Dihydroxyvitamin D3 (6,19,19-d3); 1α,25-Dihydroxycholecalciferol (6,19,19-d3) solution; Calcitriol (6,19,19-d3) solution; 1α,25-Dihydroxyvitamin D3 (6,19,19-d3) solution; 1α,25-二羟胆钙化醇 (6,19,19-d3); 钙三醇 (6,19,19-d3); 1α,25-二羟维生素 D3 (6,19,19-d3); 1α,25-二羟维生素 D3 (6,19,19-d3) 溶液

Database IDs

• CAS Number: 128723-16-0
• EC Number: 200-578-6
• MDL Number: MFCD11656440
• PubChem SID: 162235981
• PubChem CID: 71310692

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

Physical Property

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

Safety Information

• European Hazard Symbols: Flammable (F); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 1; 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 11; 63-26/27/28
• Safety Statements: 36/37/39-45; 7-16
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H300 +H310 + H330-H361
• GHS Precautionary statements: P210; P260-P264-P280-P284-P301 + P310-P302 + P350
• RID/ADR: UN 2811 6.1/PG 1
• Storage Temperature: -20°C

Product Information

• Purity: 96% (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.); 6 mo. at -20 °C (Please inquire with isosales@sial.com for a batch specific expiration date.)
• Mol. Weight: mol wt 419.56 by atom % calculation; mol wt 419.61 by atom % calculation
• Empirical Formula (Hill Notation): C27D3H41O3

DETAILS

Sigma Aldrich - 740543

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.

Sigma Aldrich - 705942

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.