Basic information
- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](NCCCNCCCCN)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
BLYVUYZBUKXNDE-GDAXLBPBSA-N- Molecular formula
- C34H63N3O2
- Average molar mass
- 545.9 g/mol
- Monoisotopic mass
- 545.49202826
Names & identifiers
- Preferred name
- Dendrogenin B
- IUPAC
- (3S,5R,6R,9S,10R,13R,14R,17R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
Names & synonyms
DENDROGENIN BRefChem:919852CHEMBL569463SCHEMBL16164084BLYVUYZBUKXNDE-GDAXLBPBSA-NLMST050500705alpha-hydroxy-6beta-[3-(4-aminobutylamino)propylamino]-cholest-7-en-3beta-ol
Database identifiers
- PubChem CID
- 44598470
- ChEMBL
CHEMBL569463
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 90.5 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 14
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 816
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Steroid conjugates [ST05] -> Other Steroid conjugates [ST0505]
Related reactions
1 records
Compound notes
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