GD121496

Name:

octyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-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-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,5-dihydroxyoxane-2-carboxylate

Formula:

C61H100O23

Smiles:

CCCCCCCCOC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C)C2(C)C)C(O)C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C1O

Aglycone:

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

Sugarmoiety:

OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)C(O)OC(O)C2O)C(OC2OCC(O)C(O)C2O)C(O)C1O

Other Identifiers

• CNP0310553

AD00086

Formula: C30H48O3

Smiles:

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

HBA:	3	RingCount:	5
HBD:	2	FractionCSP3:	0.9
AlogP:	7.23	Num_rotatable_bonds:	1
MolWt:	456.71	Num_heavy_atoms:	33
TPSA:	57.53	NumAromaticRings:	0

AD02467

Formula: C9H18O2

Smiles:

CCCCCCCCOC=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.89
AlogP:	2.52	Num_rotatable_bonds:	8
MolWt:	158.24	Num_heavy_atoms:	11
TPSA:	26.3	NumAromaticRings:	0