Vitamin D5
Basic information
- CAS
71761-06-3- Standard SMILES
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](CC)C(C)C)CC[C@@H]12- InChIKey
RMDJVOZETBHEAR-LQYWTLTGSA-N- Molecular formula
- C29H48O
- Average molar mass
- 412.7 g/mol
- Monoisotopic mass
- 412.37051615
Overview
Vitamin D5 is a vitamin D in which the side-chain at position 17 consists of a (5R)-5-ethyl-6-methylheptan-2-yl group.
Names & identifiers
- Preferred name
- Vitamin D5
- IUPAC
- (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Names & synonyms
Vitamin D524R-methylcalciol71761-06-3sitocalciferolUNII-0W2I161LCL0W2I161LCLSITOCALCIFEROL [WHO-DD](5Z,7E)-9,10-Secostigmasta-5,7,10(19)-trien-3beta-olCHEBI:332799,10-Secostigmasta-5,7,10(19)-trien-3-ol, (3beta,5Z,7E)-(3S,5Z,7E)-9,10-secostigmasta-5,7,10-trien-3-ol(3beta,5Z,7E)-9,10-secostigmasta-5,7,10(19)-trien-3-ol
Show more names
9,10-SECOSTIGMASTA-5,7,10(19)-TRIEN-3-OL, (3.BETA.,5Z,7E)-CYCLOHEXANOL, 5-((2E)-2-((1R,3AS,7AR)-1-((1R,4R)-4-ETHYL-1,5-DIMETHYLHEXYL)OCTAHYDRO-7A-METHYL-4H-INDEN-4-YLIDENE)ETHYLIDENE)-4-METHYLENE-, (1S,5Z)-(1S,5Z)-5-((2E)-2-((1R,3aS,7aR)-1-((1R,4R)-4-Ethyl-1,5-dimethylhexyl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexanol(1S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,4R)-4-Ethyl-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylenecyclohexanolRefChem:194533(5Z,7E)-(3S,24S)-24-ethyl-9,10-seco-5,7,10(19)-cholestatrien-3-ol(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-poriferastatrien-3-ol(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Database identifiers
- CAS
71761-06-3- PubChem CID
- 9909623
Properties
Computed structural properties
- XLogP
- 8.7
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 653
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