GD002266

Name:

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 27,28,29,32,33,34-hexahydroxy-21,21-bis(hydroxymethyl)-3,9,10,16,17-pentamethyl-24,37-dioxo-23,38-dioxaoctacyclo[20.16.0.0³,²⁰.0⁴,¹⁷.0⁷,¹⁶.0⁸,¹³.0²⁵,³⁰.0³¹,³⁶]octatriaconta-6,25(30),26,28,31,33,35-heptaene-13-carboxylate

Formula:

C50H64O19

Smiles:

C[C@H]1[C@H](C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@@H]6OC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)O[C@H]6C(CO)(CO)[C@H]5CC[C@]43C)[C@@H]12

Aglycone:

CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC6OC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)OC6C(CO)(CO)C5CCC43C)C2C1C

Sugarmoiety:

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

Other Identifiers

• CHEMBL1990367
• CNP0127233

AD02182

Formula: C44H54O14

Smiles:

CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC6OC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)OC6C(CO)(CO)C5CCC43C)C2C1C

HBA:	14	RingCount:	8
HBD:	9	FractionCSP3:	0.61
AlogP:	5.95	Num_rotatable_bonds:	3
MolWt:	806.9	Num_heavy_atoms:	58
TPSA:	251.74	NumAromaticRings:	2