Basic information
- Standard SMILES
O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5- InChIKey
DQCKKXVULJGBQN-UHFFFAOYSA-N- Molecular formula
- C20H23NO4
- Average molar mass
- 341.4 g/mol
Overview
3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one is a member of phenanthrenes.
Names & identifiers
- Preferred name
- 3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
- IUPAC
- 3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Names & synonyms
3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-oneNaltrexone base anhydrousTrexan (Salt/Mix)CHEMBL36504SCHEMBL10031254BDBM86493CHEBI:91912LAC08026VHD00929Naltrexone hydrochloride (Salt/Mix)CAS_27943NSC_27943
Show more names
EN 1639EN 1939L000663BRD-A83855350-003-01-4Q2716371217-(Cyclopropylmethyl)-4,5.alpha.-epoxy-3,14-dihydroxymorphinan-6-oneMorphinan-6-one, 17-(cyclopropylmethyl)-4,5-.alpha.-epoxy-3,14-dihydroxy-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
Database identifiers
- PubChem CID
- 4428
- ChEMBL
CHEMBL36504- ChEBI
CHEBI:91912
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 70 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 621
Experimental & physicochemical properties
DrugsPharmaceuticals
Related reactions
10 records
Linked notes
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