Basic information
- CAS
4442-17-5- Standard SMILES
C[C@]12[C@H](O)CC3C(CC[C@@H]4CC(=O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1- InChIKey
POWMMMXVDBMFMP-IYGQVCONSA-N- Molecular formula
- C23H32O5
- Average molar mass
- 388.5 g/mol
- Monoisotopic mass
- 388.22497412
Names & identifiers
- Preferred name
- 12,14-Dihydroxy-3-oxocard-20(22)-enolide
- IUPAC
- 3-[(5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Names & synonyms
DTXSID1096321812,14-Dihydroxy-3-oxocard-20(22)-enolideRefChem:1057414DTXCID5013909843-Oxodigoxigenin3-Ketodigoxigenin3-Dehydrodigoxigenin(5beta)-12,beta,14-Dihydroxy-3-oxocard-20(22)-enolide4442-17-5EINECS 224-667-4DVS6F48Y7212-beta,14-Dihydroxy-3-oxo-5-beta-card-20(22)-enolide
Show more names
3 - Dehydrodigoxigenin5-beta-CARD-20(22)-ENOLIDE, 12-beta,14-DIHYDROXY-3-OXO-Card-20(22)-enolide, 12,14-dihydroxy-3-oxo-, (5-beta,12-beta)-UNII-DVS6F48Y72POWMMMXVDBMFMP-IYGQVCONSA-N(8xi,9xi)-12beta,14-Dihydroxy-3-oxo-5beta-card-20(22)-enolide
Database identifiers
- CAS
4442-17-5- PubChem CID
- 20503
- DTXSID
DTXSID10963218- EC Number
- 224-667-4
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 758
Related reactions
4 records
Compound notes
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