Basic information
- CAS
42607-12-5- Standard SMILES
CC1=CC[C@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12- InChIKey
LMBGVVOJTGHJNP-FVUVGDFOSA-N- Molecular formula
- C27H44O
- Average molar mass
- 384.6 g/mol
- Monoisotopic mass
- 384.33921602
Names & identifiers
- Preferred name
- (5E)-Isovitamin D3/(5E)-isocholecalciferol
- IUPAC
- (1S,5E)-5-[(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-methylcyclohex-3-en-1-ol
- English name
- IsovitaMin D3
- Molecular formula
- C27H44O
- Molecular weight
- 384.64
Names & synonyms
42607-12-5Isovitamin D3Isovitamin D3 (90%)5E-IsocalciolIsovitamin-D3Toxisterol3 D2(5E)-Isovitamin D3/(5E)-isocholecalciferolNJB64RG93A(1S,5E)-5-[(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-methylcyclohex-3-en-1-ol(5E,7E)-(3S)-9,10-seco-1(10),5,7-cholestatrien-3-ol(1S,5E)-5-((2E)-2-((1R,3aS,7aR)-1-((1R)-1,5-Dimethylhexyl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methyl-3-cyclohexen-1-ol3-Cyclohexen-1-ol, 5-((2E)-2-((1R,3aS,7aR)-1-((1R)-1,5-dimethylhexyl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methyl-, (1S,5E)-
Show more names
(S,Z)-4-methyl-5-(2-((1R,3aS,7aR,E)-7a-methyl-1-((R)-6-methylheptan-2-yl)octahydro-4H-inden-4-ylidene)ethylidene)cyclohex-3-en-1-ol(S,E)-4-methyl-5-(2-((1R,3aS,7aR,E)-7a-methyl-1-((R)-6- methylheptan-2-yl)octahydro-4H-inden-4-ylidene)ethylidene) cyclohex-3-en-1-ol3-Cyclohexen-1-ol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methyl-, (1S,5E)-
Properties
Computed structural properties
- XLogP
- 7.9
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 622
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Secosteroids [ST03] -> Vitamin D3 and derivatives [ST0302]
Physicochemical properties
- Boiling point
- 497.213 · 497.213±14.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.017 · 1.017±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- solubility
- Acetone (Slightly), Chloroform (Sparingly), Methanol (Slightly)
- form
- Sticky Solid to Solid
- pka
- 14.57 · 14.570±0.40(predicted)
- color
- Pale Yellow to Beige
- Stability
- Light Sensitive, Temperature Sensitive
- FDA UNII
- 64 RG93A · NJB64RG93A
Chemistry & industry
Applications
UsesIsovitamin D3 is a metabolite of Vitamin D. Studies show that Isovitamin D3 is biologically active in normal rats but inactive in anephric rats.
Suppliers10 total
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
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北京康派森医药科技有限公司010-010-52878169 15801002657 · [email protected]
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上海陶素生化科技有限公司021-33632979 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
雷丁科技0510-85629785 18013409632 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
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Compound notes
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