Molecular Weight	580.53458 [g/mol]
Molecular Formula	C27H32O14
XLogP3-AA	-0.1
H-Bond Donor	6
H-Bond Acceptor	14
Rotatable Bond Count	10
Tautomer Count	2
Exact Mass	580.179206
MonoIsotopic Mass	580.179206
Topological Polar Surface Area	219
Heavy Atom Count	41
Formal Charge	0
Complexity	1040
Isotope Atom Count	0
Defined Atom StereoCenter Count	10
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	1
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: (1S,4aS,5R,7S,
7aS)-7-acetyloxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,
7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Canonical SMILES: CC(=O)OC1(CC(C2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC=C
(C=C4)O)C
Isomeric SMILES: CC(=O)O[C@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H](
[C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)C
InChI: InChI=1S/C27H32O14/c1-12(29)41-27(2)9-16(38-18(31)8-5-13-3-6-14(30)7-4-
13)19-15(24(35)36)11-37-25(20(19)27)40-26-23(34)22(33)21(32)17(10-28)39-
26/h3-8,11,16-17,19-23,25-26,28,30,32-34H,9-10H2,1-2H3,(H,35,
36)/b8-5+/t16-,17-,19+,20-,21-,22+,23-,25+,26+,27+/m1/s1
InChIKey: XORDQNURMWOOGO-PFCSMTQLSA-N

CID 636898   
Related Compounds:

Similar Compounds: 148 Links
Similar Conformers: 4 Links    View Conformers

Substances: 3 Links

Category: [for same structure substances]