GD150728

Name:

2-{[3-(acetyloxy)-2-[(7-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxy-9a,11a-dimethyl-1-(6-methyl-3-oxoheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl)oxy]-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 4-hydroxy-3-methoxybenzoate

Formula:

C65H98O31

Smiles:

COc1cc(C(=O)OC2C(OC3C(O)COC(OC4CC5C6CC=C7CC(OC8OC(COC9OC(CO)C(OC%10OC(CO)C(O)C(O)C%10O)C(O)C9O)C(O)C(O)C8O)CCC7(C)C6CCC5(C)C4(O)C(C)C(=O)CCC(C)C)C3OC(C)=O)OCC(O)C2O)ccc1O

Aglycone:

CC(C)CCC(=O)C(C)C1(O)C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C.COc1cc(C(=O)O)ccc1O

Sugarmoiety:

CC(=O)OC1C(O)OCC(O)C1OC1OCC(O)C(O)C1O.OCC1OC(OC2C(CO)OC(OCC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0312084

AD01328

Formula: C27H44O4

Smiles:

CC(C)CCC(=O)C(C)C1(O)C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C

HBA:	4	RingCount:	4
HBD:	3	FractionCSP3:	0.89
AlogP:	4.65	Num_rotatable_bonds:	5
MolWt:	432.65	Num_heavy_atoms:	31
TPSA:	77.76	NumAromaticRings:	0

AD08832

Formula: C8H8O4

Smiles:

COc1cc(C(=O)O)ccc1O

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.12
AlogP:	1.1	Num_rotatable_bonds:	2
MolWt:	168.15	Num_heavy_atoms:	12
TPSA:	66.76	NumAromaticRings:	1