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Depositor: KEGG
External ID: C11245

Molecular Weight	763.67276 [g/mol]
Molecular Formula	C35H39O19-
XLogP3	-0.3
H-Bond Donor	5
H-Bond Acceptor	19
Rotatable Bond Count	7
Tautomer Count	2
Exact Mass	763.208554
MonoIsotopic Mass	763.208554
Topological Polar Surface Area	260
Heavy Atom Count	54
Formal Charge	-1
Complexity	1340
Isotope Atom Count	0
Defined Atom StereoCenter Count	9
Undefined Atom StereoCenter Count	6
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[(5R,5aR,8aR,9S)-9-[(7,8-dihydroxy-2-methyl-4,4a,
6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-6-oxo-5a,8,8a,
9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,
6-dimethoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
Canonical SMILES: CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)
OC)OC8C(C(C(C(O8)C(=O)[O-])O)O)O)OC)O)O
Isomeric SMILES: CC1OCC2C(O1)C(C(C(O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)
OCO6)C7=CC(=C(C(=C7)OC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)[O-])O)
O)O)OC)O)O
InChI: InChI=1S/C35H40O19/c1-11-46-9-20-30(50-11)25(38)27(40)34(51-20)52-28-14-
7-17-16(48-10-49-17)6-13(14)21(22-15(28)8-47-33(22)43)12-4-18(44-2)29(19
(5-12)45-3)53-35-26(39)23(36)24(37)31(54-35)32(41)42/h4-7,11,15,20-28,
30-31,34-40H,8-10H2,1-3H3,(H,41,42)/p-1/t11?,15-,20?,21+,22-,23-,24-,
25?,26+,27?,28+,30?,31-,34?,35+/m0/s1
InChIKey: URCVASXWNJQAEH-KAYSAPKKSA-M

SID 13423   
CID 443095   
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CAS: 100007-55-4