GD134419

Name:

3-({2-[(acetyloxy)methyl]-4,5-dihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl 10-{[3-({4-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3,5-dihydroxy-6-methyloxan-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:

C72H116O36

Smiles:

CC(=O)OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OC1C(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(OC7OCC(OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C6O)C(C)(CO)C5CCC4(C)C2(C)CC3)OC(C)C(O)C1O

Aglycone:

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

Sugarmoiety:

CC1OC(O)C(OC2C(O)OC(OCC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C1O.CC1OC(OC2C(O)OCC(O)C2O)C(O)C(OC2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C1O

Other Identifiers

• CNP0054940

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

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