GD130478

Name:

3-{[6-({2-[(1-{2-[(6-{[(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-6-methylhept-5-en-2-yl}-11-hydroxy-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

Formula:

C62H102O30

Smiles:

CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(OC3OC(CO)C(O)C3O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)C(C)(C)C3CCC12C

Aglycone:

CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC12C.COC(=O)CC(=O)O

Sugarmoiety:

OCC1OC(O)C(OC2OC(O)C(O)C(O)C2O)C(O)C1O.OCC1OC(OC2C(O)C(CO)OC(OCC3OC(O)C(O)C(O)C3O)C2O)C(O)C1O

Other Identifiers

• CNP0194251

AD00161

Formula: C30H52O3

Smiles:

CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC12C

HBA:	3	RingCount:	4
HBD:	3	FractionCSP3:	0.93
AlogP:	6.5	Num_rotatable_bonds:	4
MolWt:	460.74	Num_heavy_atoms:	33
TPSA:	60.69	NumAromaticRings:	0

AD04733

Formula: C4H6O4

Smiles:

COC(=O)CC(=O)O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	0.5
AlogP:	-0.37	Num_rotatable_bonds:	2
MolWt:	118.09	Num_heavy_atoms:	8
TPSA:	63.6	NumAromaticRings:	0