3-epi-vitamin D3

Base Information

• Chemical Name: 3-epi-vitamin D3
• CAS No.: 8050-67-7
• Molecular Formula: C27H44O
• Molecular Weight: 0
• European Community (EC) Number: 617-097-6
• UNII: 2PNV64AM2H
• Metabolomics Workbench ID: 35768
• ChEMBL ID: CHEMBL1949934
• Mol file: 8050-67-7.mol

Synonyms:3-epi-vitamin D3;Epicholecalciferol;57651-82-8;3-Epivitamin D3/3-epicholecalciferol;1-ALPHA-HYDROXYVITAMIND3;(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;3-epivitamin D3 / 3-epicholecalciferol;9,10-Secocholesta-5,7,10(19)-trien-3-ol, (3alpha,5Z,7E)-;8050-67-7;25(OH) vitamin D;(5Z,7E)-(3R)-9,10-seco-5,7,10(19)-cholestatrien-3-ol;Prestwick2_000429;2PNV64AM2H;SCHEMBL579140;9,10-Secocholesta-5,7,10(19)-trien-3-ol, (3.alpha.,5Z,7E)-;CHEMBL1949934;HMS1569E20;HY-15398C;LMST03020219;MFCD28963703;CS-0144702;(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-Dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylenecyclohexanol;Cyclohexanol, 3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3Z)-

Chemical Property of 3-epi-vitamin D3

Chemical Property:

• Vapor Pressure: 6.16E-12mmHg at 25°C
• Melting Point: 82-87℃
• Boiling Point: 496.4°C at 760 mmHg
• Flash Point: 214.3°C
• Density: 0.96g/cm³
• Water Solubility.: <0.1 g/L (20℃)
• XLogP3: 7.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 384.339216023
• Heavy Atom Count: 28
• Complexity: 610

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Hazard Codes: T+:Very toxic
• Statements: R24/25:; R26:; R48/25:
• Safety Statements: S28A:; S36/37:; S45:

MSDS Files:

Useful:

• Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
• Isomeric SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](CCC3=C)O)C
• Recent EU Clinical Trials: Explorative Untersuchung zum Einfluss der Vitamin D-vermitteltenr Modulation der initialen subkutanen Gr?serpollen-spezifischen Immuntherapie bei Allergikern mit Gr?serpollen-induzierter Rhinokonjunktivitis mit/ohne allergischem Asthma