Paravallarine
Basic information
- CAS
510-31-6- Standard SMILES
CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)OC(=O)[C@@]54CC[C@@H]32)C1- InChIKey
RSFPISDAJMWREU-CDFICMNGSA-N- Molecular formula
- C22H33NO2
- Average molar mass
- 343.5 g/mol
- Monoisotopic mass
- 343.2511293
Overview
Paravallarine is a steroid. It has a role as a metabolite.
Names & identifiers
- Preferred name
- Paravallarine
- IUPAC
- (1R,2S,5S,6S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one
- English name
- (20S)-20-Hydroxy-3β-(methylamino)pregn-5-en-18-oic acid γ-lactone
- Molecular formula
- C22H33NO2
- Molecular weight
- 343.5
Names & synonyms
Paravallarine510-31-6(1R,2S,5S,6S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-oneC10814CHEMBL1801972CHEBI:67712DTXSID90332029Q27104947(20S)-3beta-(Methylamino)-17alpha-18,20-epoxypregn-5-en-18-one(20S)-20-Hydroxy-3β-(methylamino)pregn-5-en-18-oic acid γ-lactonePregn-5-en-18-oic acid, 20-hydroxy-3-(methylamino)-, γ-lactone, (3β,20S)-
Database identifiers
- CAS
510-31-6- PubChem CID
- 442980
- DTXSID
DTXSID90332029- ChEMBL
CHEMBL1801972- ChEBI
CHEBI:67712- Nikkaji
- J14.003A
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 628
Chemistry & industry
Additional notes
DefinitionChEBI: Paravallarine is a steroid. It has a role as a metabolite.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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