GD120897

Name:

8a-({[4,5-bis(acetyloxy)-3-{[4-({4-[(acetyloxy)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)-3-hydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

Formula:

C70H108O36

Smiles:

CC(=O)OCC1(O)COC(OC2C(O)C(OC3C(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CC(O)C(OC8OC(CO)C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(C)(C(=O)O)C7CCC6(C)C4(CO)CC5)OC(C)C(OC(C)=O)C3OC(C)=O)OC(C)C2OC2OCC(O)C(O)C2O)C1O

Aglycone:

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

Sugarmoiety:

CC(=O)OC1C(C)OC(O)C(OC2OC(C)C(OC3OCC(O)C(O)C3O)C(OC3OCC(O)(O)C3O)C2O)C1OC(C)=O.OCC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0132994

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

AD02512

Formula: C30H46O7

Smiles:

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

HBA:	7	RingCount:	5
HBD:	5	FractionCSP3:	0.87
AlogP:	4.24	Num_rotatable_bonds:	3
MolWt:	518.69	Num_heavy_atoms:	37
TPSA:	135.29	NumAromaticRings:	0