1,8-dihydroxy-6-methoxy-9-oxo-9H-xanthen-2-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside 54244-36-9

Details:

【Name】
1,8-dihydroxy-6-methoxy-9-oxo-9H-xanthen-2-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside
【Iupac name】
1,8-dihydroxy-6-methoxy-2-[3,4,5-trihydroxy-6-[(3,4,
5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one
【CAS Registry number】
54244-36-9
【Synonyms】
NSC289489
AC1NSDD9
Desacetylgentiabavarutinoside
DESACTYLGENTIABAVARUTINOSIDE
NSC-289489
1,8-dihydroxy-6-methoxy-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one
54244-36-9
【Molecular Formula】
C26H30O15 (Products with the same molecular formula)
【Molecular Weight】
582.5074
【Inchi】
InChI=1/C26H30O15/c1-8-17(28)21(32)23(34)25(38-8)37-7-14-19(30)22(33)24(35)26(41-14)40-12-4-3-11-16(18(12)29)20(31)15-10(27)5-9(36-2)6-13(15)39-11/h3-6,8,14,17,19,21-30,32-35H,7H2,1-2H3
【Canonical SMILES】
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C4=C(C=C3)OC5=CC(=CC(=C5C4=O)O)OC)O)O)O)O)O)O)O
Chemical and Physical Properties
【Density】
1.73g/cm3
【Boiling Point】
929.2°C at 760 mmHg
【Refractive Index】
1.719
【Flash Point】
310.4°C
【Computed Properties】
Molecular Weight:582.5074 [g/mol]
Molecular Formula:C26H30O15
XLogP3-AA:-1
H-Bond Donor:8
H-Bond Acceptor:15
Rotatable Bond Count:6
Tautomer Count:24
Exact Mass:582.15847
MonoIsotopic Mass:582.15847
Topological Polar Surface Area:234
Heavy Atom Count:41
Formal Charge:0
Complexity:908
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:10
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1