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

• ChemBase ID: 141748
• Molecular Formular: C27H44O2
• Molecular Mass: 400.63706
• Monoisotopic Mass: 400.33413065
• SMILES: C[C@H](CCCC(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](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/t20-,23-,24-,25+,27-/m1/s1
• InChIKey: JWUBBDSIWDLEOM-NQZHSCJISA-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]ethylidene}-4-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]ethylidene}-4-methylidenecyclohexan-1-ol
• Synonyms: 3-epi-25-Hydroxyvitamin D3; 3-epi-25-Hydroxyvitamin D3 solution; 3-epi-25-羟基维生素 D3

Database IDs

• CAS Number: 73809-05-9
• EC Number: 200-578-6
• MDL Number: MFCD11656130
• PubChem SID: 162235982
• PubChem CID: 12925910

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

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: 2
• Risk Statements: 11; 28
• Safety Statements: 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
• RID/ADR: UN 2811 6.1/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Concentration: 100 μg/mL in ethanol; 50 μg/mL in ethanol
• Shelf Life: 3 mo. at -20 °C (Please inquire with isosales@sial.com for a batch specific expiration date); 3 mo. at -20 °C (Please inquire with isosales@sial.com for a batch specific expiration date.)
• Empirical Formula (Hill Notation): C27H44O2

DETAILS

Sigma Aldrich - 705993

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.
To best serve customer requests, each order is packaged and shipped on demand approximately 2 weeks after receipt of an order. If you have questions regarding availability and price, please contact the Stable Isotope Customer Service Group at 937-859-1808 (1-800-448-9760 for US & Canada) or email us at isosales@sial.com.