GD131781

Name:

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

Formula:

C61H98O29

Smiles:

CC(=O)OCC1OC(O)(OCC2OC(O)(OC(=O)C3CC(C)(C)C=C4C3CCC3(C)C4CCC4C5(C)CCC(OC6(OC7COCC(O)C7O)OC(C)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C(O)C(O)C2O)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O

Aglycone:

CC1(C)C=C2C(CCC3(C)C2CCC2C4(C)CCC(O)C(C)(CO)C4CCC23C)C(C(=O)O)C1.COC(C)=O

Sugarmoiety:

CC1OC(O)(OC2COCC(O)C2O)C(O)C(O)C1O.CC1OC(OC2C(O)OC(O)(OCC3OC(O)(O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0133787

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

AD53375

Formula: C30H48O4

Smiles:

CC1(C)C=C2C(CCC3(C)C2CCC2C4(C)CCC(O)C(C)(CO)C4CCC23C)C(C(=O)O)C1

HBA:	4	RingCount:	5
HBD:	3	FractionCSP3:	0.9
AlogP:	6.06	Num_rotatable_bonds:	2
MolWt:	472.71	Num_heavy_atoms:	34
TPSA:	77.76	NumAromaticRings:	0