Basic information
- CAS
216309-44-3- Standard SMILES
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]23)C[C@H](O)C[C@@H]1O- InChIKey
HKXBNHCUPKIYDM-CRQFQJQMSA-N- Molecular formula
- C28H44O2
- Average molar mass
- 412.6 g/mol
- Monoisotopic mass
- 412.33413064
Names & identifiers
- Preferred name
- (1S,3S,Z)-5-(2-((1R,3aS,7aR,E)-1-((2R,5R,E)-5,6-Dimethylhept-3-en-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol
- IUPAC
- cis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
- English name
- Doxercalciferol Impurity 1 (beta-Doxercalciferol)
- Molecular formula
- C28H44O2
- Molecular weight
- 412.65
Names & synonyms
216309-44-3UNII-5SOF5ZD0HY5SOF5ZD0HY(1S,3S,Z)-5-(2-((1R,3aS,7aR,E)-1-((2R,5R,E)-5,6-Dimethylhept-3-en-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diolbeta-Doxercalciferol(1S,3S,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol(1S,3S,Z)-5-((E)-2-((1R,3AS,7aR)-1-((2R,5R,E)-5,6-Dimethylhept-3-en-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol1,3-Cyclohexanediol, 4-methylene-5-((2E)-2-((1R,3aS,7aR)-octahydro-1-((1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1S,3S,5Z)-beta-Doxercalciferol [USP].BETA.-DOXERCALCIFEROLSCHEMBL7152665.BETA.-DOXERCALCIFEROL [USP IMPURITY]
Show more names
Doxercalciferol Impurity 7 (beta-Doxercalciferol)Doxercalciferol Impurity 1 (beta-Doxercalciferol)
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 712
Physicochemical properties
- Boiling point
- 538.7 · 538.7±50.0 °C(Predicted)
- Density
- 1.01 · 1.01±0.1 g/cm3(Predicted)
- pka
- 14.43 · 14.43±0.40(Predicted)
- FDA UNII
- 5 SOF5ZD0HY · 5SOF5ZD0HY
Chemistry & industry
Suppliers6 total
济南百隆化学有限公司[email protected] · [email protected]
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
河南誉康卓宁进出口有限公司13393721940 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 18012923235 · [email protected]
广州奥司汀生物技术有限公司15918640830 13268843209 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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