GD036788

Name:

None

Formula:

C147H167O46N21Cl4

Smiles:

CN[C@@H](CC(C)C)C(=O)N[C@@H]1Cc2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H](O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(=O)O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)NCCCCn1cc(CCCCCNC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H]5NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)Cc6ccc(c(Cl)c6)Oc6cc5cc(c6O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5C[C@@](C)(N)[C@H](O)[C@H](C)O5)Oc5ccc(cc5Cl)[C@@H]4O)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)nn1)NC2=O

Aglycone:

CC1OC(O)CC(C)(N)C1O.CC1OC(O)CC(C)(N)C1O.CNC(CC(C)C)C(=O)NC1Cc2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2Cl)C(O)C2NC(=O)C(NC(=O)C3NC(=O)C(CC(=O)O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)NCCCCCc1cn(CCCCNC(=O)C3NC(=O)C4NC(=O)C(NC(=O)C5NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(CC(C)C)NC)Cc6ccc(c(Cl)c6)Oc6cc5cc(c6O)Oc5ccc(cc5Cl)C4O)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)nn1)NC2=O

Sugarmoiety:

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

Other Identifiers

• CHEMBL4754271

AD00183

Formula: C7H15O3N

Smiles:

CC1OC(O)CC(C)(N)C1O

HBA:	4	RingCount:	1
HBD:	4	FractionCSP3:	1.0
AlogP:	-0.81	Num_rotatable_bonds:	0
MolWt:	161.2	Num_heavy_atoms:	11
TPSA:	75.71	NumAromaticRings:	0

AD23198

Formula: C121H121O32N19Cl4

Smiles:

CNC(CC(C)C)C(=O)NC1Cc2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2Cl)C(O)C2NC(=O)C(NC(=O)C3NC(=O)C(CC(=O)O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)NCCCCCc1cn(CCCCNC(=O)C3NC(=O)C4NC(=O)C(NC(=O)C5NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(CC(C)C)NC)Cc6ccc(c(Cl)c6)Oc6cc5cc(c6O)Oc5ccc(cc5Cl)C4O)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)nn1)NC2=O

HBA:	51	RingCount:	21
HBD:	28	FractionCSP3:	0.33
AlogP:	7.87	Num_rotatable_bonds:	27
MolWt:	2447.17	Num_heavy_atoms:	172
TPSA:	775.99	NumAromaticRings:	11