GD023811

Name:

None

Formula:

C111H165O40N29S3

Smiles:

CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CCC(=O)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CS)C(=O)N[C@H](CS)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CS)C(=O)N[C@H](CC(=O)O)C(N)=O)C(C)O)C(C)C

Aglycone:

CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)CCC(N)=O)C(=O)NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(N)=O)C(C)O)C(C)C.COC(C)=O

Sugarmoiety:

CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O

Other Identifiers

• CHEMBL266107

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD07319

Formula: C97H147O31N29S3

Smiles:

CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)CCC(N)=O)C(=O)NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(N)=O)C(C)O)C(C)C

HBA:	60	RingCount:	4
HBD:	38	FractionCSP3:	0.57
AlogP:	-11.13	Num_rotatable_bonds:	73
MolWt:	2311.62	Num_heavy_atoms:	160
TPSA:	985.43	NumAromaticRings:	3