GD114473

Name:

pentyl 3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-({10-[(3,7-dimethylocta-2,6-dienoyl)oxy]-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2-methylbutanoyl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-4-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate

Formula:

C67H108O23

Smiles:

CCCCCOC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(OC(=O)C=C(C)CCC=C(C)C)C(OC(=O)C(C)CC)C5(CO)C(O)C(O)C34C)C2(C)C)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C1O

Aglycone:

CCC(C)C(=O)OC1C(OC(=O)C=C(C)CCC=C(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C21CO.CCCCCOC=O

Sugarmoiety:

OCC1OC(OC2C(O)OC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O

Other Identifiers

• CNP0309701

AD02207

Formula: C45H72O8

Smiles:

CCC(C)C(=O)OC1C(OC(=O)C=C(C)CCC=C(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C21CO

HBA:	8	RingCount:	5
HBD:	4	FractionCSP3:	0.82
AlogP:	7.87	Num_rotatable_bonds:	9
MolWt:	741.06	Num_heavy_atoms:	53
TPSA:	133.52	NumAromaticRings:	0

AD45080

Formula: C6H12O2

Smiles:

CCCCCOC=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.83
AlogP:	1.35	Num_rotatable_bonds:	5
MolWt:	116.16	Num_heavy_atoms:	8
TPSA:	26.3	NumAromaticRings:	0