Basic information
- CAS
2042-58-2- Standard SMILES
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132- InChIKey
DUDKFSOZKFNNCE-FEHGIAQLSA-N- Molecular formula
- C24H32O5
- Average molar mass
- 400.5 g/mol
- Monoisotopic mass
- 400.22497412
Names & identifiers
- Preferred name
- 12beta-Hydroxyresibufogenin
- IUPAC
- 5-[(1R,2S,4R,6R,7S,8R,10S,11S,14S,16R)-8,14-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
Names & synonyms
12beta-hydroxyresibufogenin12-beta-Hydroxyresibufogenin2042-58-23beta,12beta-dihydroxy-14beta,15beta-epoxy-5beta-bufa-20,22-dienolide(3-beta,5-beta,12-beta,15-beta)-3,12-Dihydroxy-14,15-epoxybufa-20,22-dienolideBufa-20,22-dienolide, 3,12-dihydroxy-14,15-epoxy-, (3-beta,5-beta,12-beta,15-beta)-RefChem:78339hydroxyl-resibufogenin12beta-hydroxylresibufogeninCHEMBL456431orb2663451HY-N13289
Show more names
LMST01130028TN8156
Database identifiers
- CAS
2042-58-2- PubChem CID
- 15513541
- ChEMBL
CHEMBL456431- Nikkaji
- J1.608.283J
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 79.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 818
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Bufanolides and derivatives [ST0113]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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