Basic information
- CAS
169438-43-1- Standard SMILES
CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(N[C@@H](CO)C(=O)O)=CC(=O)C3=O)[C@@H](C)CC[C@]12C- InChIKey
RIHVEJOGUIBAQW-IAOVCDLUSA-N- Molecular formula
- C24H33NO6
- Average molar mass
- 431.5 g/mol
- Monoisotopic mass
- 431.23078777
Overview
See also: Nakijiquinone C (annotation moved to).
Names & identifiers
- Preferred name
- Nakijiquinone C
- IUPAC
- (2S)-2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]-3-hydroxypropanoic acid
Names & synonyms
Nakijiquinone C169438-43-1CHEMBL2315700SCHEMBL20969130SCHEMBL31536044BDBM50489202(2S)-2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]-3-hydroxypropanoic acid
Database identifiers
- CAS
169438-43-1- PubChem CID
- 10071409
- ChEMBL
CHEMBL2315700- Nikkaji
- J1.278.152K
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 900
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…