GD013344

Name:

ILATREOTIDE

Formula:

C61H86O20N10S2

Smiles:

C[C@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)CSSC[C@H](C(=O)N[C@H](CO)[C@H](C)O)NC1=O

Aglycone:

CNC(Cc1ccccc1)C(=O)NC1CSSCC(C(=O)NC(CO)C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC1=O

Sugarmoiety:

OCC1OC(OC2C(O)COC(O)(O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL2104390

AD09972

Formula: C50H68O10N10S2

Smiles:

CNC(Cc1ccccc1)C(=O)NC1CSSCC(C(=O)NC(CO)C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC1=O

HBA:	20	RingCount:	5
HBD:	14	FractionCSP3:	0.46
AlogP:	-0.54	Num_rotatable_bonds:	18
MolWt:	1033.29	Num_heavy_atoms:	72
TPSA:	318.23	NumAromaticRings:	4