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

• ChemBase ID: 144540
• Molecular Formular: C28H44O2
• Molecular Mass: 412.64776
• Monoisotopic Mass: 412.33413065
• SMILES: C[C@H](C=C[C@H](C)C(C)(C)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](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/t20-,21+,24-,25-,26+,28-/m1/s1
• InChIKey: KJKIIUAXZGLUND-FDPFUPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-3-{2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
• IUPAC Traditional name: (1R)-3-{2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
• Synonyms: 3-epi-25-Hydroxyvitamin D2 solution; 3-epi-25-Hydroxyvitamin D2

Database IDs

• MDL Number: MFCD20264898
• PubChem SID: 162238752
• PubChem CID: 71311095

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

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301; H301
• GHS Precautionary statements: P210-P301 + P310; P301 + P310
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Concentration: 100 μg/mL in ethanol
• Shelf Life: 3 mo. at -20 °C (Please inquire with isosales@sial.com for a batch specific expiration date)
• Mol. Weight: mol wt 412.65 by atom % calculation
• Empirical Formula (Hill Notation): C28H44O2

DETAILS

Sigma Aldrich - 753556

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 - 753149

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.