GD149838

Name:

8a-[({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3-{[3-({3,4-dihydroxy-5-[(2-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl}oxy)carbonyl]-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

Formula:

C74H116O38

Smiles:

CC=C(C)C(=O)OC1COC(OC2C(OC3C(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CC(O)C(OC8OC(CO)C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(C)(C(=O)O)C7CCC6(C)C4(C)CC5)OC(COC4OCC(O)C(O)C4OC4OCC(O)C(O)C4O)C(O)C3O)OC(C)C(O)C2O)C(O)C1O

Aglycone:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1.CC=C(C)C(=O)O

Sugarmoiety:

CC1OC(OC2C(O)OC(COC3OCC(O)C(O)C3OC3OCC(O)C(O)C3O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(O)C1O.OCC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0324537

AD00250

Formula: C30H46O6

Smiles:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1

HBA:	6	RingCount:	5
HBD:	4	FractionCSP3:	0.87
AlogP:	5.27	Num_rotatable_bonds:	2
MolWt:	502.69	Num_heavy_atoms:	36
TPSA:	115.06	NumAromaticRings:	0

AD00342

Formula: C5H8O2

Smiles:

CC=C(C)C(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.4
AlogP:	1.04	Num_rotatable_bonds:	1
MolWt:	100.12	Num_heavy_atoms:	7
TPSA:	37.3	NumAromaticRings:	0