(1S)-3-{2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-6-(13C)methyl-5-methyl(6,7-13C2)hept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

• ChemBase ID: 136415
• Molecular Formular: C28H44O2
• Molecular Mass: 415.62572451
• Monoisotopic Mass: 415.34419516
• SMILES: C[C@H](C=C[C@H](C)[13C]([13CH3])([13CH3])O)[C@H]1CC[C@@H]2[C@@]1(CCC/C/2=C\C=C\1/C[C@H](CCC1=C)O)C
• 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]([13C](O)([13CH3])[13CH3])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/t20-,21+,24+,25-,26+,28-/m1/s1/i4+1,5+1,27+1
• InChIKey: KJKIIUAXZGLUND-QTNHEJDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-3-{2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-6-(^1^3C)methyl-5-methyl(6,7-^1^3C₂)hept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
• IUPAC Traditional name: (1S)-3-{2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-6-(^1^3C)methyl-5-methyl(6,7-^1^3C₂)hept-3-en-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
• Synonyms: 25-Hydroxycalciferol-25,26,27-13C3 solution; 25-Hydroxyergocalciferol-25,26,27-13C3 solution; 25-Hydroxyvitamin D2 (25,26,27-13C3) solution

Database IDs

• EC Number: 200-578-6
• MDL Number: MFCD19704801
• PubChem SID: 162230685
• PubChem CID: 71309792

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)
• German water hazard class: 1
• Risk Statements: 11
• Safety Statements: 7-16
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Concentration: 100 μg/mL in ethanol; 50 μg/mL in ethanol
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 415.60; mol wt 415.60 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C25H44O2

DETAILS

Sigma Aldrich - 752258

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 - 752266

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.