(7E)-(3S,6S)-6,19-epithio-9,10-seco-5(10),7-cholestadien-3-ol S,S-dioxide
Basic information
- CAS
71726-02-8- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/[C@H]3C4=C(CC[C@H](O)C4)CS3(=O)=O)CCC[C@]12C- InChIKey
HPBJDQZFOWHNAQ-QXHKUGGASA-N- Molecular formula
- C27H44O3S
- Average molar mass
- 448.7 g/mol
- Monoisotopic mass
- 448.30111643
Names & identifiers
- Preferred name
- (7E)-(3S,6S)-6,19-epithio-9,10-seco-5(10),7-cholestadien-3-ol S,S-dioxide
- IUPAC
- (3S,5S)-3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-ol
- English name
- (3β,6S,7E)-6,19-Sulfonyl-9,10-secocholesta-5(10),7-dien-3-ol
- Molecular formula
- C27H44O3S
- Molecular weight
- 448.7
Names & synonyms
71726-02-8LMST03020251(7E)-(3S,6S)-6,19-epithio-9,10-seco-5(10),7-cholestadien-3-ol S,S-dioxide(3S,5S)-3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-olAlfacalcidol Impurity N1DTXSID00429510(6S)-vitamin D3 6,19-sulfur dioxide adduct(6S)-cholecalciferol 6,19-sulfur dioxide adduct(1S,6S)-6-Hydroxy-1-[(E)-{(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]octahydro-4H-inden-4-ylidene}methyl]-1,3,4,5,6,7-hexahydro-2H-2lambda~6~-benzothiophene-2,2-dione(3β,6S,7E)-6,19-Sulfonyl-9,10-secocholesta-5(10),7-dien-3-ol9,10-Secocholesta-5(10),7-dien-3-ol, 6,19-sulfonyl-, (3β,6S,7E)- (9CI)(3β,6S,7E)-6,19-Sulfonyl-9,10-secocholesta-5(10),7-dien-3-ol, CAS 71726-02-8
Database identifiers
- CAS
71726-02-8- PubChem CID
- 9547433
- DTXSID
DTXSID00429510
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 62.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 831
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Secosteroids [ST03] -> Vitamin D3 and derivatives [ST0302]
Physicochemical properties
- Boiling point
- 600.174 · 600.174±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.115 · 1.115±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Dichloromethane, Dimethyl Sulfoxide, Ethyl Acetate, Methano
- pka
- 14.341 · 14.341±0.40(predicted)
- form
- Solid
- color
- White
Chemistry & industry
Applications
UsesIntermediate in the synthesis of 5,6-trans-Vitamin D3 (V676065) and (5E)-calciferol derivatives.
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Compound notes
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