GD025093

Name:

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 21,27,28,29,32,33,34-heptahydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-24,37-dioxo-23,38-dioxaoctacyclo[20.17.0.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-15,25(30),26,28,31,33,35-heptaene-9-carboxylate

Formula:

C50H64O19

Smiles:

CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@@H]6OC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)OC[C@@]6(CO)C5CC[C@]43C)C2C1

Aglycone:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C6OC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)OCC6(CO)C5CCC43C)C2C1

Sugarmoiety:

OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL3215315
• CNP0391335

AD11921

Formula: C44H54O14

Smiles:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C6OC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)OCC6(CO)C5CCC43C)C2C1

HBA:	14	RingCount:	8
HBD:	9	FractionCSP3:	0.61
AlogP:	6.09	Num_rotatable_bonds:	2
MolWt:	806.9	Num_heavy_atoms:	58
TPSA:	251.74	NumAromaticRings:	2