GD002027

Name:

4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-({5-hydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-{7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,4,16'-trioloxy}oxan-3-yl}oxy)-2-methyloxan-3-yl acetate

Formula:

C50H76O23

Smiles:

C=C1CO[C@]2(O[C@@H]3C[C@@H]4[C@@H]5CC=C6C[C@H](O)C[C@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](C)[C@H](OC(C)=O)[C@H](O[C@@H]8OC[C@](O)(CO)[C@H]8O)[C@H]7O)[C@@]6(C)[C@H]5CC[C@@]4(C)[C@H]3[C@H]2C)[C@H](O)[C@H]1O

Aglycone:

C=C1COC2(OC3CC4C5CC=C6CC(O)CC(O)C6(C)C5CCC4(C)C3C2C)C(O)C1O

Sugarmoiety:

CC(=O)OC1C(C)OC(OC2C(O)OCC(O)C2OC2OCC(O)C(O)C2O)C(O)C1OC1OCC(O)(CO)C1O

Other Identifiers

• CHEMBL498912
• CNP0205480

AD01971

Formula: C27H40O6

Smiles:

C=C1COC2(OC3CC4C5CC=C6CC(O)CC(O)C6(C)C5CCC4(C)C3C2C)C(O)C1O

HBA:	6	RingCount:	6
HBD:	4	FractionCSP3:	0.85
AlogP:	2.55	Num_rotatable_bonds:	0
MolWt:	460.61	Num_heavy_atoms:	33
TPSA:	99.38	NumAromaticRings:	0