GD016447

Name:

2-{[4-hydroxy-6-({6-hydroxy-6-[4-hydroxy-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)butyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl}oxy)-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Formula:

C51H84O23

Smiles:

CC1OC(OC2C(CO)OC(O[C@@H]3CC[C@]4(C)C(=CC[C@@H]5[C@@H]6C[C@@H]7O[C@](O)(CC[C@H](CO)COC8OC(CO)C(O)C(O)C8O)[C@H](C)[C@H]7[C@@]6(C)CC[C@H]54)C3)C(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C(O)C1O

Aglycone:

CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC32C)OC1(O)CCC(CO)CO

Sugarmoiety:

CC1OC(OC2C(O)OC(CO)C(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL1978381
• CNP0325992

AD11838

Formula: C27H44O5

Smiles:

CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC32C)OC1(O)CCC(CO)CO

HBA:	5	RingCount:	5
HBD:	4	FractionCSP3:	0.93
AlogP:	3.64	Num_rotatable_bonds:	5
MolWt:	448.64	Num_heavy_atoms:	32
TPSA:	90.15	NumAromaticRings:	0