Scammonin VII
Basic information
- CAS
131747-25-6- Standard SMILES
C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC3OC4C(OC(CO)C(O)C4O)OC4C(OC(CCCCC)CCCCCCCCCC(=O)OC2C3OC(=O)C(C)CC)OC(C)C(O)C4O)C(O)C1O- InChIKey
DGRGOOVTCYVEDQ-KIBLKLHPSA-N- Molecular formula
- C50H84O21
- Average molar mass
- 1,021.2 g/mol
- Monoisotopic mass
- 1,020.55050968
Overview
See also: Scammonin VII (annotation moved to).
Names & identifiers
- Preferred name
- Scammonin VII
- IUPAC
- [30-[3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoate
- English name
- scammonin VII
- Molecular formula
- C50H84O21
- Molecular weight
- 1021.19
Names & synonyms
Scammonin VII145108-33-4[30-[3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoateScammoninHexadecanoic acid, 11-((O-(E)-6-deoxy-4-O-(2-methyl-1-oxo-2-butenyl)-beta-D-glucopyranosyl-(1-4)-O-(S)-6-deoxy-2-O-(2-methyl-1-oxobutyl)-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-6-deoxy-beta-D-galactopyranosyl)oxy)-, intramol. 1,3'''-ester, (S)-SCHEMBL29352434Q7429874Hexadecanoic acid, 11-[[O-(E)-6-deoxy-4-O-(2-methyl-1-oxo-2-butenyl)-β-D-glucopyranosyl-(1→4)-O-(S)-6-deoxy-2-O-(2-methyl-1-oxobutyl)-α-L-mannopyranosyl-(1→2)-O-β-D-glucopyranosyl-(1→2)-6-deoxy-β-D-galactopyranosyl]oxy]-, intramol. 1,3'''-ester, (S)- (9CI)
Database identifiers
- CAS
131747-25-6、145108-33-4- PubChem CID
- 6444009
- DTXSID
DTXSID601028851
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 294 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 21
- Rotatable bonds
- 14
- Heavy atoms
- 71
- Formal charge
- 0
- Complexity
- 1,670
Physicochemical properties
- Boiling point
- 1055.965 · 1055.965±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.297 · 1.297±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.639 · 12.639±0.70(predicted)
Chemistry & industry
Applications
DescriptionScammonin VII is a resin glycoside from Convolvulus scammonia.
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Related reactions
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Compound notes
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