GD130837

Name:

14-[16,22-bis({[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy})tricosyl]-3-(14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-20-hydroxyhenicosyl)-9,10,11,20,21,22-hexahydroxy-2,6,13,23,24-pentaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-5,16-dione

Formula:

C84H154O32

Smiles:

COC1C(OC(C)CCCCCC(CCCCCCCCCCCCCCCC2CC(=O)CCC3OC(OC(CCCCCCCCCCCCCC(CCCCCC(C)O)OC4OC(CO)C(O)C(O)C4OC)CC(=O)OCC4OC(O2)C(O)C(O)C4O)C(O)C(O)C3O)OC2OC(CO)C(O)C(O)C2OC)OC(CO)C(O)C1O

Aglycone:

CC(O)CCCCCC(O)CCCCCCCCCCCCCCCC1CC(=O)CCC2OC(OC(CCCCCCCCCCCCCC(O)CCCCCC(C)O)CC(=O)OCC3OC(O1)C(O)C(O)C3O)C(O)C(O)C2O

Sugarmoiety:

COC1C(O)OC(CO)C(O)C1O.COC1C(O)OC(CO)C(O)C1O.COC1C(O)OC(CO)C(O)C1O

Other Identifiers

• CNP0258745

AD53013

Formula: C63H118O17

Smiles:

CC(O)CCCCCC(O)CCCCCCCCCCCCCCCC1CC(=O)CCC2OC(OC(CCCCCCCCCCCCCC(O)CCCCCC(C)O)CC(=O)OCC3OC(O1)C(O)C(O)C3O)C(O)C(O)C2O

HBA:	17	RingCount:	3
HBD:	10	FractionCSP3:	0.97
AlogP:	9.37	Num_rotatable_bonds:	42
MolWt:	1147.62	Num_heavy_atoms:	80
TPSA:	282.59	NumAromaticRings:	0