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

• ChemBase ID: 144243
• Molecular Formular: C27H44O2
• Molecular Mass: 400.63706
• Monoisotopic Mass: 400.33413065
• SMILES: C=C1CC[C@H](C/C/1=C\C=C\1/CCC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCCC(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](CCCC(O)(C)C)C)C)/C1
• InChI: InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11?,22-12+/t20-,23-,24-,25+,27-/m1/s1
• InChIKey: JWUBBDSIWDLEOM-SKGOZMPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-3-{2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene](1-^2H)ethylidene}-4-(^2H₂)methylidenecyclohexan-1-ol
• IUPAC Traditional name: (1R)-3-{2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene](1-^2H)ethylidene}-4-(^2H₂)methylidenecyclohexan-1-ol
• Synonyms: 3-epi-25-Hydroxyvitamin D3 (6,19,19-d3) solution; 3-epi-25-Hydroxyvitamin D3 (6,19,19-d3)

Database IDs

• EC Number: 200-578-6
• MDL Number: MFCD19686994
• PubChem SID: 162238459
• PubChem CID: 71311051

CALCULATED PROPERTIES

• Acid pKa: 18.384342
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.654346
• LogD (pH = 7.4): 5.654346
• Log P: 5.654346
• Molar Refractivity: 125.0606 cm^3
• Polarizability: 48.829468 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• 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); Highly toxic (T+); Harmful (Xn)
• German water hazard class: 1; 3
• Risk Statements: 11; 11-22; 28
• Safety Statements: 16; 28-36/37-45; 7-16
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H300
• GHS Precautionary statements: P210; P264-P301 + P310
• Storage Temperature: -20°C

Product Information

• Purity: 97% (CP); 98% (CP)
• Concentration: 100 μg/mL in ethanol; 50 μg/mL in ethanol
• Isotopic Purity: 98 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 403.60 by atom % calculation
• Empirical Formula (Hill Notation): C27D3H41O2

DETAILS

Sigma Aldrich - 751332

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 - 751316

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 - 751324

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.