GD146485

Name:

2-{[2-(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-({[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Formula:

C61H104O27

Smiles:

CC(C)=CCCC(C)(OC1OC(COC2OC(COC3CC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)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.COC1CC(CO)C(O)C(O)C1O

Sugarmoiety:

OC1OC(COC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0097130

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

AD47730

Formula: C8H16O5

Smiles:

COC1CC(CO)C(O)C(O)C1O

HBA:	5	RingCount:	1
HBD:	4	FractionCSP3:	1.0
AlogP:	-1.9	Num_rotatable_bonds:	2
MolWt:	192.21	Num_heavy_atoms:	13
TPSA:	90.15	NumAromaticRings:	0