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[6-[[6-(1,8-Dihydroxy-6-methoxy-9-oxoxanthen-2-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate

HCID 5358908
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Basic information

CAS
61252-90-2
Standard SMILES
COc1cc(O)c2c(=O)c3c(O)c(OC4OC(COC5OC(C)C(OC(C)=O)C(O)C5O)C(O)C(O)C4O)ccc3oc2c1
InChIKey
BBNBMYALMHVLCQ-UHFFFAOYSA-N
Molecular formula
C28H32O16
Average molar mass
624.5 g/mol
Monoisotopic mass
624.16903493

Names & identifiers

Preferred name
[6-[[6-(1,8-Dihydroxy-6-methoxy-9-oxoxanthen-2-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
IUPAC
[6-[[6-(1,8-dihydroxy-6-methoxy-9-oxoxanthen-2-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate

Names & synonyms

61252-90-2GentiabavarutinosideNSC289488GENTIABARARUTINOSIDE[6-[[6-(1,8-dihydroxy-6-methoxy-9-oxoxanthen-2-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetateDTXSID20418527NSC-2894881,8-Dihydroxy-6-methoxy-9-oxo-9H-xanthen-2-yl 6-O-(4-O-acetyl-6-deoxyhexopyranosyl)hexopyranoside

Database identifiers

CAS
61252-90-2
PubChem CID
5358908
DTXSID
DTXSID20418527

Properties

Computed structural properties

XLogP
-0.5
Topological polar surface area
240 Ų
Hydrogen bond donors
7
Hydrogen bond acceptors
16
Rotatable bonds
8
Heavy atoms
44
Formal charge
0
Complexity
1,010

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