Basic information
- CAS
143049-27-8- Standard SMILES
CC(=O)OC[C@H]1O[C@@H](O[C@]2(C3CC[C@@]4(C)C(CCC5C4CC[C@@]4(C)C5C[C@@H]5OC6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]54)C3)O[C@@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
DYIQIQXTTUXBQD-DZYXBILISA-N- Molecular formula
- C53H86O24
- Average molar mass
- 1,107.2 g/mol
- Monoisotopic mass
- 1,106.55090361
Overview
from Allium macrostemon Bung; structure given in first source
Names & identifiers
- Preferred name
- Macrostemonoside D
- IUPAC
- [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]methyl acetate
- English name
- macrostemonoside D
- Molecular formula
- C53H86O24
- Molecular weight
- 1107.23554
Names & synonyms
Macrostemonoside D143049-27-8Tigogenin 3-O-beta-D-glucopyranosyl(1-2)(beta-D-glucopyranosyl(1-3)(6-O-acetyl-beta-D-glucopyranosyl))(1-4)-beta-D-galactopyranosideRefChem:155033beta-D-Galactopyranoside, (3 beta,5alpha,25R)-spirostan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-O-6-O-acetyl-beta-D-glucopyranosyl-(1-4)-beta-D-Galactopyranoside, (3beta,5alpha,25R)-spirostan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-O-6-O-acetyl-beta-D-glucopyranosyl-(1-4)-
Database identifiers
- CAS
143049-27-8- PubChem CID
- 197481
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 372 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 24
- Rotatable bonds
- 13
- Heavy atoms
- 77
- Formal charge
- 0
- Complexity
- 2,040
Chemistry & industry
Suppliers1 total
湖北扬信医药科技有限公司07143299675 13092790750 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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