GD000406

Name:

7,8,18,28,29,35,55,56,58-nonahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]octapentacont-44-ene-2,16,20-trione

Formula:

C64H100O30

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)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OC(CO)C(O)C(O)C1O)C2O)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)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4

Sugarmoiety:

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

Other Identifiers

• CHEMBL2003324
• CNP0105586

AD00456

Formula: C58H90O25

Smiles:

CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4

HBA:	25	RingCount:	17
HBD:	12	FractionCSP3:	0.91
AlogP:	-1.14	Num_rotatable_bonds:	2
MolWt:	1187.33	Num_heavy_atoms:	83
TPSA:	386.27	NumAromaticRings:	0