GD004189

Name:

[2-(acetyloxy)-5-{[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy}-9a,11a-dimethyl-1-(6-methylheptan-2-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid

Formula:

C35H61O15PS

Smiles:

CC(=O)O[C@@H]1C[C@@H]2[C@@H]3C[C@H](OP(=O)(O)OC4OC(CO)C(O)C(O)C4O)C4C[C@H](OS(=O)(=O)O)CC[C@@]4(C)[C@H]3CC[C@@]2(C)[C@H]1[C@H](C)CCCC(C)C

Aglycone:

CC(=O)OC1CC2C3CC(OP(=O)(O)O)C4CC(OS(=O)(=O)O)CCC4(C)C3CCC2(C)C1C(C)CCCC(C)C

Sugarmoiety:

OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL3138472
• CNP0287441

AD03697

Formula: C29H51O10PS

Smiles:

CC(=O)OC1CC2C3CC(OP(=O)(O)O)C4CC(OS(=O)(=O)O)CCC4(C)C3CCC2(C)C1C(C)CCCC(C)C

HBA:	10	RingCount:	4
HBD:	3	FractionCSP3:	0.97
AlogP:	5.93	Num_rotatable_bonds:	10
MolWt:	622.76	Num_heavy_atoms:	41
TPSA:	156.66	NumAromaticRings:	0