GD158338

Name:

2-[(2-{[1-(5-hydroperoxy-6-methyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-6-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]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol

Formula:

C55H94O25

Smiles:

C=C(C)C(CCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4(C)OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C)OO

Aglycone:

C=C(C)C(CCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC12C)OO

Sugarmoiety:

CC1(OC2C(O)OC(CO)C(O)C2O)OC(CO)C(O)C(O)C1O.OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0365236

AD49795

Formula: C30H52O5

Smiles:

C=C(C)C(CCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC12C)OO

HBA:	5	RingCount:	4
HBD:	4	FractionCSP3:	0.93
AlogP:	5.97	Num_rotatable_bonds:	6
MolWt:	492.74	Num_heavy_atoms:	35
TPSA:	90.15	NumAromaticRings:	0