Basic information
- CAS
150346-24-0- Standard SMILES
C/C=C(\C)C[C@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@@]2(C[C@@H](OC)[C@H]1C)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)\C=C/C=C/C=C\C=C\C=C/[C@H](CC(=O)O)OC)[C@@H](C)C[C@@H]2O- InChIKey
AFMLAWKHRYYCHM-OBHRLJRBSA-N- Molecular formula
- C41H66O9
- Average molar mass
- 703 g/mol
- Monoisotopic mass
- 702.47068368
Overview
Spirangien A is a long-chain fatty acid.
Names & identifiers
- Preferred name
- Spirangien A
- IUPAC
- (3S,4Z,6E,8Z,10E,12Z,14S,15S,16S)-15-hydroxy-16-[(2R,3R,4R,6R,8S,9S,11S)-11-hydroxy-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid
Names & synonyms
Spirangien ADTXSID701037390150346-24-0(3S,4Z,6E,8Z,10E,12Z,14S,15S,16S)-15-hydroxy-16-[(2R,3R,4R,6R,8S,9S,11S)-11-hydroxy-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid(3S,4Z,6E,8Z,10E,12Z,14S,15S,16S)-15-hydroxy-16-((2R,3R,4R,6R,8S,9S,11S)-11-hydroxy-2-((E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl)-4-methoxy-3,9-dimethyl-1,7-dioxaspiro(5.5)undecan-8-yl)-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acidRefChem:184731DTXCID601521431SCHEMBL13639777CHEBI:199150
Database identifiers
- CAS
150346-24-0- PubChem CID
- 11629035
- DTXSID
DTXSID701037390- ChEBI
CHEBI:199150- Nikkaji
- J2.510.085I
Properties
Computed structural properties
- XLogP
- 7.4
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 18
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,200
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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