GD033807

Name:

None

Formula:

C117H162O39N14Cl2

Smiles:

CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](OC(=O)NCCNC(=O)[C@@H]3NC(=O)[C@@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC)[C@H](O)c6ccc(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[C@@H]4C[C@@](C)(N)[C@H](O)[C@H](C)O4)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@H](C)[C@@H]2OC(=O)O[C@]12C

Aglycone:

CC1OC(O)CC(C)(N)C1O.CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C2OC(=O)OC12C.CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NCCNC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

Sugarmoiety:

COC1(C)CC(O)OC(C)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL4557083

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

AD00823

Formula: C31H56O10N2

Smiles:

CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C2OC(=O)OC12C

HBA:	12	RingCount:	3
HBD:	3	FractionCSP3:	0.94
AlogP:	2.16	Num_rotatable_bonds:	4
MolWt:	616.79	Num_heavy_atoms:	43
TPSA:	147.46	NumAromaticRings:	0

AD21552

Formula: C65H71O20N11Cl2

Smiles:

CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NCCNC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

HBA:	31	RingCount:	11
HBD:	20	FractionCSP3:	0.38
AlogP:	1.93	Num_rotatable_bonds:	13
MolWt:	1373.22	Num_heavy_atoms:	96
TPSA:	492.47	NumAromaticRings:	5