Unii-6S8G786whk
Basic information
- CAS
1397-74-6- Standard SMILES
CC(=O)O.CC(=O)O.O=C(OC[C@@H]1O[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1- InChIKey
JMNLNJOTFKOLGH-HXSAIMRVSA-N- Molecular formula
- C80H60O50
- Average molar mass
- 1,821.3 g/mol
- Monoisotopic mass
- 1,820.2152329
Names & identifiers
- Preferred name
- Unii-6S8G786whk
- IUPAC
- acetic acid;[2,3-dihydroxy-5-[[(2S,3S,4R,5S,6R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
Names & synonyms
Acetyltannic acid [USP]UNII-6S8G786WHKEINECS 215-741-7acetic acid;[2,3-dihydroxy-5-[[(2S,3S,4R,5S,6R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoateSCHEMBL30293802DTXSID30161153JMNLNJOTFKOLGH-HXSAIMRVSA-NAcetic acid--1,2,3,4,6-pentakis-O-{3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoyl}-beta-L-glucopyranose (2/1)
Database identifiers
- CAS
1397-74-6- PubChem CID
- 56841978
- DTXSID
DTXSID30161153
Properties
Computed structural properties
- Topological polar surface area
- 853 Ų
- Hydrogen bond donors
- 27
- Hydrogen bond acceptors
- 50
- Rotatable bonds
- 31
- Heavy atoms
- 130
- Formal charge
- 0
- Complexity
- 3,600
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