GD116823

Name:

3,4-dihydroxy-6-{[4-(hydroxymethyl)-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-8a-[({6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)carbonyl]-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:

C66H104O31

Smiles:

CCC(C)C(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C(=O)OC)CC2C2=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O

Aglycone:

CCC(C)C(=O)O.COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1

Sugarmoiety:

CC1OC(OC2C(O)OC(C)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

Other Identifiers

• CNP0002870

AD00363

Formula: C5H10O2

Smiles:

CCC(C)C(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.8
AlogP:	1.12	Num_rotatable_bonds:	2
MolWt:	102.13	Num_heavy_atoms:	7
TPSA:	37.3	NumAromaticRings:	0

AD00921

Formula: C31H48O6

Smiles:

COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1

HBA:	6	RingCount:	5
HBD:	3	FractionCSP3:	0.87
AlogP:	5.36	Num_rotatable_bonds:	3
MolWt:	516.72	Num_heavy_atoms:	37
TPSA:	104.06	NumAromaticRings:	0