Basic information
- CAS
161161-67-7- Standard SMILES
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C2C(=O)OC(CC(=O)C[C@@H](O)CC(=O)CCc3ccc(O)cc3)C[C@H]21- InChIKey
NRVMYJKCFMJRML-LACQVYASSA-N- Molecular formula
- C30H38O13
- Average molar mass
- 606.6 g/mol
- Monoisotopic mass
- 606.23124126
Overview
RN given for (3R-(3alpha(S*),4abeta,5alpha,6beta))-isomer; isolated from the leaves of Hydrangea macrophylla; structure in first source
Names & identifiers
- Preferred name
- Hydramacroside B
- IUPAC
- (4S)-1-[(4aS,5R,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)octane-2,6-dione
- English name
- hydramacroside B
- Molecular formula
- C30H38O13
- Molecular weight
- 606.62
Names & synonyms
Hydramacroside B161161-67-7RefChem:146982(4S)-1-[(4aS,5R,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)octane-2,6-dioneSCHEMBL29425937DTXSID80936459(4aS,5R,6S)-5-Ethenyl-3-[(4S)-4-hydroxy-8-(4-hydroxyphenyl)-2,6-dioxooctyl]-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl beta-D-allopyranoside5-Ethenyl-3-[4-hydroxy-8-(4-hydroxyphenyl)-2,6-dioxooctyl]-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl hexopyranoside2,6-Octanedione, 1-[(3R,4aS,5R,6S)-5-ethenyl-6-(β-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-1-oxo-1H,3H-pyrano[3,4-c]pyran-3-yl]-4-hydroxy-8-(4-hydroxyphenyl)-, (4S)-
Database identifiers
- CAS
161161-67-7- PubChem CID
- 197693
- DTXSID
DTXSID80936459
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 210 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 13
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,020
Physicochemical properties
- Boiling point
- 901 · 901.0±65.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 9.97 · 9.97±0.15(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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