GD115712

Name:

[3-hydroxy-6-({1-[3-hydroxy-5-(2-methylprop-1-en-1-yl)-2-oxooxolan-3-yl]-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl}oxy)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate

Formula:

C49H78O18

Smiles:

CC(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CCC3C(C5(O)CC(C=C(C)C)OC5=O)CCC34C)C2(C)C)C(OC2OC(C)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C1O

Aglycone:

CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C)CCC(O)C(C)(C)C4CCC23C)C(=O)O1.COC(C)=O

Sugarmoiety:

CC1OC(OC2C(O)OC(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0241239

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD14189

Formula: C30H48O4

Smiles:

CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C)CCC(O)C(C)(C)C4CCC23C)C(=O)O1

HBA:	4	RingCount:	5
HBD:	2	FractionCSP3:	0.9
AlogP:	6.05	Num_rotatable_bonds:	2
MolWt:	472.71	Num_heavy_atoms:	34
TPSA:	66.76	NumAromaticRings:	0