GD012205

Name:

None

Formula:

C90H80O32N8Cl2S

Smiles:

CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1c2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2Cl)C[C@@H]2NC(=O)[C@H](n4cc5ccccc5c4S[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c4ccc(O)c(c4)Oc4cc(O)cc(c4)[C@H](NC2=O)C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H]1C(=O)N[C@H](C(=O)O)c1cc(O)cc(O)c1-c1cc2ccc1O

Aglycone:

COC(C)=O.O=C1NC2C(=O)NC3C(=O)NC4C(=O)NC(C(=O)NC(C(=O)O)c5cc(O)cc(O)c5-c5cc4ccc5O)C(O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3Cl)CC1NC(=O)C(n1cc3ccccc3c1S)c1ccc(O)c(c1)Oc1cc(O)cc2c1

Sugarmoiety:

CC(=O)NC1C(O)OC(CO)C(O)C1O.CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O

Other Identifiers

• CHEMBL2207652

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

AD09174

Formula: C68H49O18N7Cl2S

Smiles:

O=C1NC2C(=O)NC3C(=O)NC4C(=O)NC(C(=O)NC(C(=O)O)c5cc(O)cc(O)c5-c5cc4ccc5O)C(O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3Cl)CC1NC(=O)C(n1cc3ccccc3c1S)c1ccc(O)c(c1)Oc1cc(O)cc2c1

HBA:	25	RingCount:	15
HBD:	14	FractionCSP3:	0.14
AlogP:	7.82	Num_rotatable_bonds:	2
MolWt:	1331.12	Num_heavy_atoms:	94
TPSA:	386.13	NumAromaticRings:	9