GD013498

Name:

7,8,18,24,25,26,30,31,37,59-decahydroxy-32,56-bis(hydroxymethyl)-13,18,39,43,50,50,55,56-octamethyl-58-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,10,12,15,21,28,33,35,57-decaoxadecacyclo[41.9.3.2¹¹,¹⁴.1²³,²⁷.1³⁶,⁴⁰.0¹,⁴⁸.0⁴,⁹.0²⁹,³⁴.0³⁹,⁴⁴.0⁴⁷,⁵⁵]nonapentacont-46-ene-2,16,20-trione

Formula:

C65H102O31

Smiles:

CC1OC2OC3C(OCC(O)C3O)OC(=O)[C@@]34CCC(C)(C)CC3C3=CCC5[C@]6(C)C[C@H](O)[C@H](OC7OC(CO)C(O)C(O)C7OC7OC(COC(=O)CC(C)(O)CC(=O)OC1C(OC1OC(CO)C(O)C(O)C1O)C2O)C(O)C(O)C7O)[C@](C)(CO)C6CC[C@@]5(C)[C@@]3(C)CC4

Aglycone:

CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(COC(=O)CC(C)(O)CC(=O)OC1C(O)C2O)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4

Sugarmoiety:

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

Other Identifiers

• CHEMBL1998749
• CNP0302024

AD10063

Formula: C59H92O26

Smiles:

CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(COC(=O)CC(C)(O)CC(=O)OC1C(O)C2O)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4

HBA:	26	RingCount:	14
HBD:	13	FractionCSP3:	0.92
AlogP:	-1.78	Num_rotatable_bonds:	2
MolWt:	1217.36	Num_heavy_atoms:	85
TPSA:	406.5	NumAromaticRings:	0