3-[(6-Deoxy-3-O-methylhexopyranosyl)oxy]-14-hydroxycarda-4,20(22)-dienolide
Basic information
- CAS
20248-01-5- Standard SMILES
COC1C(O)C(C)OC(OC2C=C3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O)C3(C)CC2)C1O- InChIKey
BKDRFPSNQMXZKP-UHFFFAOYSA-N- Molecular formula
- C30H44O8
- Average molar mass
- 532.7 g/mol
- Monoisotopic mass
- 532.30361836
Names & identifiers
- Preferred name
- 3-[(6-Deoxy-3-O-methylhexopyranosyl)oxy]-14-hydroxycarda-4,20(22)-dienolide
- IUPAC
- 3-[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
- English name
- 3β-[(6-Deoxy-3-O-methyl-α-L-mannopyranosyl)oxy]-14-hydroxycarda-4,20(22)-dienolide
- Molecular formula
- C30H44O8
- Molecular weight
- 532.67
Names & synonyms
NSC1521503-[(6-Deoxy-3-O-methylhexopyranosyl)oxy]-14-hydroxycarda-4,20(22)-dienolideDTXSID00942370NSC-1521503beta-[(6-Deoxy-3-O-methyl-alpha-L-mannopyranosyl)oxy]-14-hydroxycarda-4,20(22)-dienolideCarda-4, 3-[(6-deoxy-3-O-methyl-.alpha.-L-mannopyranosyl)oxy]-14-hydroxy-, (3.beta.)-Acofrioside L3β-[(6-Deoxy-3-O-methyl-α-L-mannopyranosyl)oxy]-14-hydroxycarda-4,20(22)-dienolideCarda-4,20(22)-dienolide, 3-[(6-deoxy-3-O-methyl-α-L-mannopyranosyl)oxy]-14-hydroxy-, (3β)- (9CI)
Database identifiers
- CAS
20248-01-5- PubChem CID
- 289841
- DTXSID
DTXSID00942370
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,020
Physicochemical properties
- Boiling point
- 716.1 · 716.1±60.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 12.88 · 12.88±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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