GD148525

Name:

butyl 3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2,3,7-trimethylocta-2,6-dienoyl)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:

C62H100O21

Smiles:

CCCCOC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC(=O)C(C)=C(C)CCC=C(C)C)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:

CC(C)=CCCC(C)=C(C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C12CO.CCCCOC=O

Sugarmoiety:

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

Other Identifiers

• CNP0095827

AD01542

Formula: C5H10O2

Smiles:

CCCCOC=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.8
AlogP:	0.96	Num_rotatable_bonds:	4
MolWt:	102.13	Num_heavy_atoms:	7
TPSA:	26.3	NumAromaticRings:	0

AD59435

Formula: C41H66O6

Smiles:

CC(C)=CCCC(C)=C(C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C12CO

HBA:	6	RingCount:	5
HBD:	4	FractionCSP3:	0.83
AlogP:	7.69	Num_rotatable_bonds:	6
MolWt:	654.97	Num_heavy_atoms:	47
TPSA:	107.22	NumAromaticRings:	0