Basic information
- CAS
229634-97-3- Standard SMILES
CCN(CC)Cc1ccc(OCC[C@H]2CC[C@H]3[C@@H]4[C@H](C)Cc5cc(O)ccc5[C@H]4CC[C@]23C)c(OC)c1- InChIKey
OHCPNHFLPCVWRG-MWSJHZLTSA-N- Molecular formula
- C33H47NO3
- Average molar mass
- 505.7 g/mol
- Monoisotopic mass
- 505.35559436
Names & identifiers
- Preferred name
- Unii-42U0C8volo
- IUPAC
- (7R,8S,9S,13R,14S,17R)-17-[2-[4-(diethylaminomethyl)-2-methoxyphenoxy]ethyl]-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
Names & synonyms
UNII-42U0C8VOLO42U0C8VOLOTAS-108 FREE BASEorb2815167SCHEMBL1657319NS00069678T202543Q2725857319-NORPREGNA-1,3,5(10)-TRIEN-3-OL, 21-(4-((DIETHYLAMINO)METHYL)-2-METHOXYPHENOXY)-7-METHYL-, (7.ALPHA.)-21-{4-[(Diethylamino)methyl]-2-methoxyphenoxy}-7alpha-methyl-19-norpregna-1,3,5(10)-trien-3-ol
Database identifiers
- CAS
229634-97-3- PubChem CID
- 9874875
- DTXSID
DTXSID601117925- ChEMBL
CHEMBL3545211- UNII
- 42U0C8VOLO
Properties
Computed structural properties
- XLogP
- 8.1
- Topological polar surface area
- 41.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 726
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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