GD031836

Name:

DS-PENAUSTROSIDE B

Formula:

C59H98O24

Smiles:

C=C(C)CCC[C@@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](C)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](OC)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]4(C)C3=CC[C@]12C

Aglycone:

C=C(C)CCCC(C)(O)C1CCC2(C)C3CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C

Sugarmoiety:

COC1C(O)C(CO)OC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(O)OCC(O)C4O)C(OC4OCC(O)C(O)C4O)C3O)C2O)C1O

Other Identifiers

• CHEMBL502118

AD20480

Formula: C30H50O2

Smiles:

C=C(C)CCCC(C)(O)C1CCC2(C)C3CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C

HBA:	2	RingCount:	4
HBD:	2	FractionCSP3:	0.87
AlogP:	7.45	Num_rotatable_bonds:	5
MolWt:	442.73	Num_heavy_atoms:	32
TPSA:	40.46	NumAromaticRings:	0