GD022573

Name:

butyl 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}-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate

Formula:

C52H84O19

Smiles:

CCCCOC(=O)[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(C)[C@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(C(=O)O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)CC[C@]34C)C2(C)C)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O

Aglycone:

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

Sugarmoiety:

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

Other Identifiers

• CHEMBL493640
• CNP0183017

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

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