GD116734

Name:

5-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-10,15,20,25,30,35,40,45,51-nonakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39,42,44,47,52-icosaoxaundecacyclo[46.2.2.2³,⁶.2⁸,¹¹.2¹³,¹⁶.2¹⁸,²¹.2²³,²⁶.2²⁸,³¹.2³³,³⁶.2³⁸,⁴¹.2⁴³,⁴⁶]heptacontan-49,50,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70-icosol

Formula:

C72H120O60

Smiles:

OCC1OC(OC2C(CO)OC(OCC3OC4OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC%10C(CO)OC(OC%11C(CO)OC(OC%12C(CO)OC(OC%13C(CO)OC(OC3C(O)C4O)C(O)C%13O)C(O)C%12O)C(O)C%11O)C(O)C%10O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C2O)C(O)C(O)C1O

Aglycone:

OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC%10C(CO)OC(OC%11C(CO)OC(OC1C(O)C2O)C(O)C%11O)C(O)C%10O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O

Sugarmoiety:

OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0029543

AD46414

Formula: C60H100O50

Smiles:

OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC%10C(CO)OC(OC%11C(CO)OC(OC1C(O)C2O)C(O)C%11O)C(O)C%10O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O

HBA:	50	RingCount:	38
HBD:	30	FractionCSP3:	1.0
AlogP:	-21.76	Num_rotatable_bonds:	10
MolWt:	1621.41	Num_heavy_atoms:	110
TPSA:	791.5	NumAromaticRings:	0