Basic information
- CAS
135638-54-9- Standard SMILES
COC1=CC(C)C2CC3OC(OC4OC(CO)C(O)C(O)C4O)CC4C(C)(OC(C)=O)C5OCOC5C(C2(C)C1=O)C34C- InChIKey
NLABKWWGROHMBZ-UHFFFAOYSA-N- Molecular formula
- C30H44O13
- Average molar mass
- 612.7 g/mol
- Monoisotopic mass
- 612.27819145
Names & identifiers
- Preferred name
- [17-Methoxy-7,15,19,20-tetramethyl-18-oxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-en-7-yl] acetate
- IUPAC
- [17-methoxy-7,15,19,20-tetramethyl-18-oxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-en-7-yl] acetate
- English name
- picrasinoside H
- Molecular formula
- C30H44O13
- Molecular weight
- 612.67
Names & synonyms
DTXSID90929094[17-Methoxy-7,15,19,20-tetramethyl-18-oxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-en-7-yl] acetate6-(Hexopyranosyloxy)-11-methoxy-4,7b,9,12a-tetramethyl-12-oxo-3a,4,4a,5,6,7a,7b,8,8a,9,12,12a,12b,12c-tetradecahydro-2H-[1,3]dioxolo[3,4]phenanthro[10,1-bc]pyran-4-yl acetatepicrasinoside HPicras-2-en-1-one, 13-(acetyloxy)-16-(β-D-glucopyranosyloxy)-2-methoxy-11,12-[methylenebis(oxy)]-, (11α,12β,16α)- (9CI)
Database identifiers
- CAS
135638-54-9- PubChem CID
- 196880
- DTXSID
DTXSID90929094
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 180 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 6
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,160
Physicochemical properties
- Boiling point
- 750.9 · 750.9±60.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- 12.82 · 12.82±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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