GD143904

Name:

7-[(3-{[5-({3,5-dihydroxy-4-[(3-hydroxy-4-methoxyoxan-2-yl)oxy]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-(sulfooxy)oxan-2-yl)oxy]-2-hydroxy-3a,6,6,9a-tetramethyl-1-(prop-1-en-2-yl)-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,11aH-cyclopenta[a]phenanthrene-11a-carboxylic acid

Formula:

C48H74O23S

Smiles:

C=C(C)C1C(O)CC2(C)C3=CCC4C(C)(C)C(OC5OCC(OS(=O)(=O)O)C(O)C5OC5OC(C)C(OC6OC(CO)C(O)C(OC7OCCC(OC)C7O)C6O)C(O)C5O)CCC4(C)C3C=CC12C(=O)O

Aglycone:

C=C(C)C1C(O)CC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3C=CC12C(=O)O.O=S(=O)(O)O

Sugarmoiety:

COC1CCOC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(O)OCC(O)C4O)C(O)C3O)C2O)C1O

Other Identifiers

• CNP0132642

AD00034

Formula: H2O4S

Smiles:

O=S(=O)(O)O

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.65	Num_rotatable_bonds:	0
MolWt:	98.08	Num_heavy_atoms:	5
TPSA:	74.6	NumAromaticRings:	0

AD57853

Formula: C25H36O4

Smiles:

C=C(C)C1C(O)CC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3C=CC12C(=O)O

HBA:	4	RingCount:	4
HBD:	3	FractionCSP3:	0.72
AlogP:	4.34	Num_rotatable_bonds:	2
MolWt:	400.56	Num_heavy_atoms:	29
TPSA:	77.76	NumAromaticRings:	0