Basic information
- CAS
102281-00-5- Standard SMILES
CC(=O)OC1C[C@]2(O)C3CC[C@@H]4C[C@@H](O)CC[C@]4(C)C3C[C@@H](O)[C@]2(C)[C@H]1C1=CC(=O)OC1- InChIKey
BOMSEUWJUZCEOA-VENYRCEESA-N- Molecular formula
- C25H36O7
- Average molar mass
- 448.5 g/mol
- Monoisotopic mass
- 448.24610348
Names & identifiers
- Preferred name
- 5-beta-Card-20(22)-enolide, 3-beta,12-beta,14,16-tetrahydroxy-, 16-acetate
- IUPAC
- [(3S,5R,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
- English name
- 5-beta-CARD-20(22)-ENOLIDE, 3-beta,12-beta,14,16-TETRAHYDROXY-, 16-ACE TATE
- Molecular formula
- C25H36O7
- Molecular weight
- 448.55
Names & synonyms
102281-00-55-beta-CARD-20(22)-ENOLIDE, 3-beta,12-beta,14,16-TETRAHYDROXY-, 16-ACETATERefChem:107267716-MonoacetyldiginatigeninBRN 1670073[(3S,5R,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate3-beta,12-beta,14,16-Tetrahydroxy-5-beta-card-20(22)-enolide 16-acetateDTXSID709073355-beta-CARD-20(22)-ENOLIDE, 3-beta,12-beta,14,16-TETRAHYDROXY-, 16-ACE TATE16-(Acetyloxy)-3,12,14-trihydroxycard-20(22)-enolide(8xi,9xi)-16-(Acetyloxy)-3beta,12beta,14-trihydroxy-5beta-card-20(22)-enolideCard-20(22)-enolide, 16-(acetyloxy)-3,12,14-trihydroxy-, (3β,5β,12β,16β)-
Database identifiers
- CAS
102281-00-5- PubChem CID
- 59291
- DTXSID
DTXSID70907335
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 853
Physicochemical properties
- Boiling point
- 621.987 · 621.987±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.315 · 1.315±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.01 · 14.010±0.70(predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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