Basic information
- CAS
119812-43-0- Standard SMILES
CCCCCCCCCCCCCCCC(=O)OCC1OC(OCC2=C(C)CC(C(C)C3CCC4C5CC6OC67C(O)C=CC(=O)C7(C)C5CCC34C)OC2=O)C(O)C(O)C1O- InChIKey
AGNOSYRBHQJIEE-UHFFFAOYSA-N- Molecular formula
- C50H78O12
- Average molar mass
- 871.1 g/mol
- Monoisotopic mass
- 870.54932792
Overview
4-Hydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,24-dien-27-yl 6-o-hexadecanoylhexopyranoside has been reported in Withania somnifera with data available.
Names & identifiers
- Preferred name
- Sitoindoside X
- IUPAC
- [3,4,5-trihydroxy-6-[[2-[1-(6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methoxy]oxan-2-yl]methyl hexadecanoate
Names & synonyms
Sitoindoside X119812-43-0RefChem:9318124-hydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,24-dien-27-yl 6-o-hexadecanoylhexopyranoside[3,4,5-trihydroxy-6-[[2-[1-(6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methoxy]oxan-2-yl]methyl hexadecanoateSCHEMBL29617359DTXSID40923123Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-4,22-dihydroxy-1-oxo-27-((6-O-(1-oxohexadecyl)-beta-D-glucopyranosyl)oxy)-, delta-lactone, (4beta,5beta,6beta,22R)-
Database identifiers
- CAS
119812-43-0- PubChem CID
- 189702
- DTXSID
DTXSID40923123
Properties
Computed structural properties
- XLogP
- 9
- Topological polar surface area
- 182 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 22
- Heavy atoms
- 62
- Formal charge
- 0
- Complexity
- 1,640
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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