GD138552

Name:

6-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-hydroxy-3-methylpentanoate

Formula:

C50H82O20

Smiles:

CCC(C)C(O)C(=O)OC1COC(OC2CC(O)CC3=CCC4C5CC6OC(O)(CCC(C)COC7OC(CO)C(O)C(O)C7O)C(C)C6C5(C)CCC4C32C)C(OC2OC(C)C(O)C(O)C2O)C1O

Aglycone:

CC(CO)CCC1(O)OC2CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C2C1C.CCC(C)C(O)C(=O)O

Sugarmoiety:

CC1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0178993

AD05473

Formula: C6H12O3

Smiles:

CCC(C)C(O)C(=O)O

HBA:	3	RingCount:	0
HBD:	2	FractionCSP3:	0.83
AlogP:	0.48	Num_rotatable_bonds:	3
MolWt:	132.16	Num_heavy_atoms:	9
TPSA:	57.53	NumAromaticRings:	0

AD06757

Formula: C27H44O5

Smiles:

CC(CO)CCC1(O)OC2CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C2C1C

HBA:	5	RingCount:	5
HBD:	4	FractionCSP3:	0.93
AlogP:	3.64	Num_rotatable_bonds:	4
MolWt:	448.64	Num_heavy_atoms:	32
TPSA:	90.15	NumAromaticRings:	0