GD116881

Name:

5-hydroxy-2-({16-hydroxy-7,9,13-trimethyl-6-[3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-6,18-dien-14-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate

Formula:

C46H70O18

Smiles:

C=C(CCC1=C(C)C2C(CC3C4CC=C5CC(O)CC(OC6OCC(O)C(OC(C)=O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC32C)O1)COC1OC(CO)C(O)C(O)C1O

Aglycone:

C=C(CO)CCC1=C(C)C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC32C)O1

Sugarmoiety:

CC(=O)OC1C(O)COC(O)C1OC1OC(C)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0118246

AD08828

Formula: C27H40O4

Smiles:

C=C(CO)CCC1=C(C)C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC32C)O1

HBA:	4	RingCount:	5
HBD:	3	FractionCSP3:	0.78
AlogP:	4.51	Num_rotatable_bonds:	4
MolWt:	428.61	Num_heavy_atoms:	31
TPSA:	69.92	NumAromaticRings:	0