GD143521

Name:

2-{7-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-9a,11a-dimethyl-2-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-6-methyl-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trimethyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]heptan-3-one

Formula:

C64H106O29

Smiles:

CC(CCC(=O)C(C)C1C(=O)CC2C3CCC4CC(OC5OC(CO)C(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)C5O)CCC4(C)C3CCC21C)COC1OC(COC2OCC(C)C(C)C2C)C(O)C(O)C1O

Aglycone:

CC(CO)CCC(=O)C(C)C1C(=O)CC2C3CCC4CC(O)CCC4(C)C3CCC21C.COC1OCC(C)C(C)C1C

Sugarmoiety:

OC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(OC3C(CO)OC(O)C(O)C3O)OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0249378

AD57506

Formula: C27H44O4

Smiles:

CC(CO)CCC(=O)C(C)C1C(=O)CC2C3CCC4CC(O)CCC4(C)C3CCC21C

HBA:	4	RingCount:	4
HBD:	2	FractionCSP3:	0.93
AlogP:	4.8	Num_rotatable_bonds:	6
MolWt:	432.65	Num_heavy_atoms:	31
TPSA:	74.6	NumAromaticRings:	0

AD57721

Formula: C9H18O2

Smiles:

COC1OCC(C)C(C)C1C

HBA:	2	RingCount:	1
HBD:	0	FractionCSP3:	1.0
AlogP:	1.9	Num_rotatable_bonds:	1
MolWt:	158.24	Num_heavy_atoms:	11
TPSA:	18.46	NumAromaticRings:	0