(3I(2),22I+/-,25R)-26-(I(2)-D-Glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl 2-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranoside
Basic information
- CAS
98464-54-1- Standard SMILES
C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
CFNJLWXDDTTXIW-QUPYDTKQSA-N- Molecular formula
- C45H74O19
- Average molar mass
- 919.1 g/mol
- Monoisotopic mass
- 918.48243013
Names & identifiers
- Preferred name
- (3I(2),22I+/-,25R)-26-(I(2)-D-Glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl 2-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranoside
- IUPAC
- (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Names & synonyms
DTXSID201108887(3I(2),22I+/-,25R)-26-(I(2)-D-Glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl 2-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranoside98464-54-1
Database identifiers
- CAS
98464-54-1- PubChem CID
- 165367449
- DTXSID
DTXSID201108887
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 307 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 13
- Heavy atoms
- 64
- Formal charge
- 0
- Complexity
- 1,620
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Compound notes
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