Inerminoside D
Basic information
- CAS
160492-63-7- Standard SMILES
CC1(O)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(COC(=O)c4ccc(O)cc4)C3O)C21- InChIKey
CFEHXHKHKXLAMI-UHFFFAOYSA-N- Molecular formula
- C28H36O16
- Average molar mass
- 628.6 g/mol
- Monoisotopic mass
- 628.20033506
Overview
isolated from Clerodendrum inerme; structure in first source
Names & identifiers
- Preferred name
- Inerminoside D
- IUPAC
- 1-[3-[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
- English name
- inerminoside D
- Molecular formula
- C28H36O16
- Molecular weight
- 628.58
Names & synonyms
Inerminoside D160492-63-72'-O-(5''-O-(4-Hydroxybenozyl)apiofuranosyl)mussaenosidic acidRefChem:1482611-[3-[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acidSCHEMBL29426039DTXSID709363221-{[2-O-(3,4-Dihydroxy-4-{[(4-hydroxybenzoyl)oxy]methyl}oxolan-2-yl)hexopyranosyl]oxy}-7-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acidCyclopenta(c)pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-7-hydroxy-1-((2-O-(5-O-(4-hydroxybenzoyl)-D-apio-beta-D-furanosyl)-beta-D-glucopyranosyl)oxy)-7-methyl-, (1S-(1alpha,4aalpha,7alpha,7aalpha))-Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-7-hydroxy-1-[[2-O-[5-O-(4-hydroxybenzoyl)-D-apio-β-D-furanosyl]-β-D-glucopyranosyl]oxy]-7-methyl-, (1S,4aS,7S,7aS)- (9CI)
Database identifiers
- CAS
160492-63-7- PubChem CID
- 190952
Properties
Computed structural properties
- XLogP
- -1.9
- Topological polar surface area
- 251 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 10
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,080
Physicochemical properties
- Boiling point
- 902.1 · 902.1±65.0 °C(Predicted)
- Density
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- pka
- 4.53 · 4.53±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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