Basic information
- CAS
34302-25-5- Standard SMILES
COC1C(O)[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@H]3C2)OC(C)[C@H]1O- InChIKey
VPUNMTHWNSJUOG-WEFSHINVSA-N- Molecular formula
- C30H46O8
- Average molar mass
- 534.7 g/mol
- Monoisotopic mass
- 534.31926842
Names & identifiers
- Preferred name
- 5-alpha-Card-20(22)-enolide, 3-beta-((6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxy-
- IUPAC
- 3-[(3S,5S,10S,13R,14S,17R)-3-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
- English name
- 3β-[(3-O-Methyl-6-deoxy-α-L-glucopyranosyl)oxy]-14-hydroxy-5α-card-20(22)-enolide
- Molecular formula
- C30H46O8
- Molecular weight
- 534.69
Names & synonyms
5-alpha-Card-20(22)-enolide, 3-beta-((6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxy-RefChem:107259934302-25-53beta-[(3-O-Methyl-6-deoxy-alpha-L-glucopyranosyl)oxy]-14-hydroxy-5alpha-card-20(22)-enolideThevefolinCard-20(22)-enolide, 3-[(6-deoxy-3-O-methyl-α-L-glucopyranosyl)oxy]-14-hydroxy-, (3β,5α)-
Database identifiers
- CAS
34302-25-5- PubChem CID
- 36742
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 968
Physicochemical properties
- Boiling point
- 700.1 · 700.1±60.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 12.92 · 12.92±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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