Ouabain acetonide
Basic information
- CAS
27799-55-9- Standard SMILES
CC1O[C@H](O[C@H]2C[C@@H](O)[C@]3(CO)C4C(CC[C@]3(O)C2)[C@@]2(O)CC[C@H](C3=CC(=O)OC3)[C@@]2(C)C[C@H]4O)C(O)C2OC(C)(C)O[C@H]12- InChIKey
DVBXVYPNGNXGSG-SRUVFUBXSA-N- Molecular formula
- C32H48O12
- Average molar mass
- 624.7 g/mol
- Monoisotopic mass
- 624.31457696
Names & identifiers
- Preferred name
- Ouabain acetonide
- IUPAC
- 3-[(1R,3S,5S,10R,11R,13R,14S,17R)-3-[[(3aR,6S)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Names & synonyms
Ouabain acetonideO-Isopropylidene ouabainMono-O-isopropylidene ouabainBRN 141626527799-55-95-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-3,4-O-isopropylidene-alpha-L-mannopyranosyl)oxy)-1-beta,5,11-alpha,14,19-pentahydroxy-RefChem:367056DTXSID40950479(8xi,9xi)-3beta-{[6-Deoxy-3,4-O-(1-methylethylidene)-alpha-D-glycero-hexopyranosyl]oxy}-1beta,5,11alpha,14,19-pentahydroxy-5beta-card-20(22)-enolide3-{[6-Deoxy-3,4-O-(1-methylethylidene)hexopyranosyl]oxy}-1,5,11,14,19-pentahydroxycard-20(22)-enolide
Database identifiers
- CAS
27799-55-9- PubChem CID
- 34011
- DTXSID
DTXSID40950479
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 185 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 4
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,210
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…