GD156389

Name:

4,5,6,20,21,22,30,31,32,38,46,47,48,51,52,59,60-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-58-(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.3¹⁴,²⁵.2²⁴,²⁷.1¹¹,¹⁵.0³,⁸.0¹⁸,²³.0²⁹,³⁴.0⁴⁰,⁵⁷.0⁴⁴,⁴⁹.0⁵⁰,⁵⁴]tetrahexaconta-1(52),3(8),4,6,18,20,22,24(60),25,27(59),29(34),30,32,44,46,48,50,53-octadecaen-64-yl 3,4,5-trihydroxybenzoate

Formula:

C74H58O49

Smiles:

O=C(OC1C2OC(=O)c3cc(O)c(O)c(O)c3Oc3cc4c(c(O)c3O)-c3c(cc(O)c(O)c3O)C(=O)OC3C(COC4=O)OC(OC4OC(CO)C(O)C(O)C4O)C(OC(=O)c4cc(O)c(O)c(O)c4Oc4cc5c(c(O)c4O)-c4c(cc(O)c(O)c4O)C(=O)OCC(OC2O)C1OC5=O)C3OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

Aglycone:

O=C(OC1C2OC(=O)c3cc(O)c(O)c(O)c3Oc3cc4c(c(O)c3O)-c3c(cc(O)c(O)c3O)C(=O)OCC3OC(O)C(OC(=O)c5cc(O)c(O)c(O)c5Oc5cc6c(c(O)c5O)-c5c(cc(O)c(O)c5O)C(=O)OC1C(COC6=O)OC2O)C(OC(=O)c1cc(O)c(O)c(O)c1)C3OC4=O)c1cc(O)c(O)c(O)c1

Sugarmoiety:

OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0293413

AD61932

Formula: C68H48O44

Smiles:

O=C(OC1C2OC(=O)c3cc(O)c(O)c(O)c3Oc3cc4c(c(O)c3O)-c3c(cc(O)c(O)c3O)C(=O)OCC3OC(O)C(OC(=O)c5cc(O)c(O)c(O)c5Oc5cc6c(c(O)c5O)-c5c(cc(O)c(O)c5O)C(=O)OC1C(COC6=O)OC2O)C(OC(=O)c1cc(O)c(O)c(O)c1)C3OC4=O)c1cc(O)c(O)c(O)c1

HBA:	44	RingCount:	14
HBD:	24	FractionCSP3:	0.18
AlogP:	2.17	Num_rotatable_bonds:	4
MolWt:	1569.09	Num_heavy_atoms:	112
TPSA:	732.84	NumAromaticRings:	8