GD127386

Name:

methyl 6-{[8a-({[5-(acetyloxy)-4-({5-[(acetyloxy)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate

Formula:

C69H106O33

Smiles:

COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(C)C(OC(C)=O)C(OC6OC(COC(C)=O)C(O)C6O)C5OC5OC(C)C(OC6OCC(O)C(O)C6O)C(O)C5O)CCC34C)C2(C)C=O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

Aglycone:

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

Sugarmoiety:

CC(=O)OCC1OC(OC2C(OC(C)=O)C(C)OC(O)C2OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O.OCC1OC(OC2C(O)OOC(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0221616

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

AD03275

Formula: C30H46O4

Smiles:

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

HBA:	4	RingCount:	5
HBD:	2	FractionCSP3:	0.87
AlogP:	6.41	Num_rotatable_bonds:	2
MolWt:	470.69	Num_heavy_atoms:	34
TPSA:	74.6	NumAromaticRings:	0