(1R,3S,5Z)-4-Methylene-5-((2E)-2-((1R,3aS,7aR)-octahydro-1-((1R)-3-hydroxy-1-methylpropyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-1,3-cyclohexanediol
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Basic information
- CAS
97903-37-2- Standard SMILES
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCO)CC[C@@H]23)C[C@@H](O)C[C@@H]1O- InChIKey
QKSLGXKBRJBRQD-NKLFQLIUSA-N- Molecular formula
- C23H36O3
- Average molar mass
- 360.5 g/mol
- Monoisotopic mass
- 360.26644501
Overview
(1S)-1,23-dihydroxy-24,25,26,27-tetranorcalciol is a hydroxycalciol and an oxocalciol.
Names & identifiers
- Preferred name
- (1R,3S,5Z)-4-Methylene-5-((2E)-2-((1R,3aS,7aR)-octahydro-1-((1R)-3-hydroxy-1-methylpropyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-1,3-cyclohexanediol
- IUPAC
- trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-hydroxybutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
- English name
- 1,23-dihydroxy-24,25,26,27-tetranorvitamin D3
- Molecular formula
- C23H36O3
- Molecular weight
- 360.53014
Names & synonyms
1,23-Dtnv-D397903-37-21,23-Dihydroxy-24,25,26,27-tetranorvitamin D3DTXSID201100219(1R,3S,5Z)-4-Methylene-5-((2E)-2-((1R,3aS,7aR)-octahydro-1-((1R)-3-hydroxy-1-methylpropyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-1,3-cyclohexanediol(1R,3S,5Z)-4-Methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-3-hydroxy-1-methylpropyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediolRefChem:905703DTXCID501531934(1S)-1,23-dihydroxy-24,25,26,27-tetranorcalciol1alpha,23-dihydroxy-24,25,26,27-tetranorvitamin D31alpha,23-dihydroxy-24,25,26,27-tetranorcholecalciferol(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-hydroxybutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Show more names
24,25,26,27-tetranor-1,23-(OH)2D3
(5Z,7E)-(1S,3R)-24-nor-9,10-seco-5,7,10(19)-cholatriene-1,3,23-triolLMST03020020tetranor 1alpha,23(OH)2D3CHEBI:4781824,25,26,27-tetranor-1,23(OH)2D3Q2712081024,25,26,27-tetranor-1alpha,23-dihydroxyvitamin D3(1S,3R,5Z,7E)-24-nor-9,10-secochola-5,7,10(19)-triene-1,3,23-triol
Properties
Computed structural propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 590
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Secosteroids [ST03] -> Vitamin D3 and derivatives [ST0302]
Chemistry & industry
Additional notes
DefinitionChEBI: (1S)-1,23-dihydroxy-24,25,26,27-tetranorcalciol is a hydroxycalciol and an oxocalciol.
Related reactions
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Compound notes
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