GD150397

Name:

3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 10-{[3-({3,5-dihydroxy-6-methyl-4-[(2,3,4-trihydroxycyclohexyl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Formula:

C59H96O25

Smiles:

CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)CCC45C)C3(C)CO)OCC(O)C2O)C(O)C(OC2CCC(O)C(O)C2O)C1O

Aglycone:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1.OC1CCC(O)C(O)C1O

Sugarmoiety:

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

Other Identifiers

• CNP0417119

AD00356

Formula: C30H48O4

Smiles:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1

HBA:	4	RingCount:	5
HBD:	3	FractionCSP3:	0.9
AlogP:	6.21	Num_rotatable_bonds:	2
MolWt:	472.71	Num_heavy_atoms:	34
TPSA:	77.76	NumAromaticRings:	0

AD47477

Formula: C6H12O4

Smiles:

OC1CCC(O)C(O)C1O

HBA:	4	RingCount:	1
HBD:	4	FractionCSP3:	1.0
AlogP:	-1.78	Num_rotatable_bonds:	0
MolWt:	148.16	Num_heavy_atoms:	10
TPSA:	80.92	NumAromaticRings:	0