GD125805

Name:

4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-hydroxy-6-{[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Formula:

C54H86O24

Smiles:

CC1OC(OC2C(OC3C(O)C(C(=O)O)OC(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)C(=O)CC7(CO)C(O)CC56C)C4(C)C)C3OC3OC(CO)C(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O

Aglycone:

CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)CC1=O

Sugarmoiety:

CC1OC(OC2C(OC3C(O)C(C(=O)O)OC(O)C3OC3OC(CO)C(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0251721

AD49648

Formula: C30H48O4

Smiles:

CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)CC1=O

HBA:	4	RingCount:	5
HBD:	3	FractionCSP3:	0.9
AlogP:	5.29	Num_rotatable_bonds:	1
MolWt:	472.71	Num_heavy_atoms:	34
TPSA:	77.76	NumAromaticRings:	0