(2I+/-,3I(2),25R)-2-Hydroxyspirost-5-en-3-yl O-I(2)-D-glucopyranosyl-(1a3)-O-I(2)-D-glucopyranosyl-(1a4)-I(2)-D-galactopyranoside
Basic information
- CAS
142293-74-1- Standard SMILES
C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C- InChIKey
DNDKMGVAVSZIHV-FNDTUCKRSA-N- Molecular formula
- C45H72O19
- Average molar mass
- 917 g/mol
- Monoisotopic mass
- 916.46678006
Names & identifiers
- Preferred name
- (2I+/-,3I(2),25R)-2-Hydroxyspirost-5-en-3-yl O-I(2)-D-glucopyranosyl-(1a3)-O-I(2)-D-glucopyranosyl-(1a4)-I(2)-D-galactopyranoside
- IUPAC
- (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Names & synonyms
DTXSID101106783(2I+/-,3I(2),25R)-2-Hydroxyspirost-5-en-3-yl O-I(2)-D-glucopyranosyl-(1a3)-O-I(2)-D-glucopyranosyl-(1a4)-I(2)-D-galactopyranoside142293-74-1
Database identifiers
- CAS
142293-74-1- PubChem CID
- 165367256
- DTXSID
DTXSID101106783
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 296 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 9
- Heavy atoms
- 64
- Formal charge
- 0
- Complexity
- 1,670
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Compound notes
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