GD137792

Name:

({6-[(6-{[1-acetyl-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-5-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-hydroxyoxan-3-yl)oxy]-4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl}methoxy)sulfonic acid

Formula:

C56H90O30S

Smiles:

COC1C(O)C(CO)OC(OC2C(O)C(COS(=O)(=O)O)OC(OC3COC(OC4CCC5(C)C6=CCC7(C)C(C(C)=O)C(OC(C)=O)CC7(C)C6CCC5C4(C)C)C(OC4OC(C)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C3O)C2O)C1O

Aglycone:

CC(=O)OC1CC2(C)C3CCC4C(C)(CCC(O)C4(C)C)C3=CCC2(C)C1C(C)=O.COS(=O)(=O)O

Sugarmoiety:

COC1C(O)C(CO)OC(OC2C(O)C(O)OC(OC3COC(O)C(OC4OC(C)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C3O)C2O)C1O

Other Identifiers

• CNP0018492

AD00053

Formula: CH4O4S

Smiles:

COS(=O)(=O)O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	-0.56	Num_rotatable_bonds:	1
MolWt:	112.11	Num_heavy_atoms:	6
TPSA:	63.6	NumAromaticRings:	0

AD55652

Formula: C26H40O4

Smiles:

CC(=O)OC1CC2(C)C3CCC4C(C)(CCC(O)C4(C)C)C3=CCC2(C)C1C(C)=O

HBA:	4	RingCount:	4
HBD:	1	FractionCSP3:	0.85
AlogP:	5.08	Num_rotatable_bonds:	2
MolWt:	416.6	Num_heavy_atoms:	30
TPSA:	63.6	NumAromaticRings:	0