GD024256

Name:

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 13-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

Formula:

C43H68O22

Smiles:

C=C1C[C@@]23CC[C@H]4[C@@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)CCC[C@]4(C)[C@H]2CC[C@@]1(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C3

Aglycone:

C=C1CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1(O)C3

Sugarmoiety:

OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL3286748
• CNP0257694

AD00064

Formula: C20H30O3

Smiles:

C=C1CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1(O)C3

HBA:	3	RingCount:	4
HBD:	2	FractionCSP3:	0.85
AlogP:	4.16	Num_rotatable_bonds:	1
MolWt:	318.46	Num_heavy_atoms:	23
TPSA:	57.53	NumAromaticRings:	0