Basic information
- CAS
117249-25-9- Standard SMILES
COc1cc([C@H]2c3cc4c(c(O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)c3C[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O- InChIKey
GPAGIXFSCMXSFO-KIGABZALSA-N- Molecular formula
- C31H36O16
- Average molar mass
- 664.6 g/mol
- Monoisotopic mass
- 664.20033506
Names & identifiers
- Preferred name
- 4',8-Bis(O-alpha-L-arabinofuranosyl)-alpha-peltatin-A
- IUPAC
- (5aS,8aR,9S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-9-[4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dimethoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
Names & synonyms
117249-25-94',8-Bis(O-alpha-L-arabinofuranosyl)-alpha-peltatin-ADTXSID409223784',8-bis-(O-alpha-L-arabinofuranosyl)-alpha-peltatin-A(5aS,8aR,9S)-9-[4-(alpha-L-Arabinofuranosyloxy)-3,5-dimethoxyphenyl]-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-4-yl alpha-L-arabinofuranoside2,6-Dimethoxy-4-[6-oxo-10-(pentofuranosyloxy)-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]phenyl pentofuranosideFuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 10-(alpha-L-arabinofuranosyloxy)-5-(4-(alpha-L-arabinofuranosyloxy)-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydro-, (5R-(5alpha,5aalpha,8aalpha))-
Database identifiers
- CAS
117249-25-9- PubChem CID
- 189484
- DTXSID
DTXSID40922378
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 222 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 9
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,080
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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