GD023988

Name:

None

Formula:

C140H158O52N12

Smiles:

CC(=O)OC[C@@H]1O[C@H](OCC(=O)NCOCCOCCNC(=O)c2ccc(-c3c4nc(c(-c5ccc(C(=O)NCCOCCOCNC(=O)CO[C@@H]6O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6O)cc5)c5[nH]c(c(-c6ccc(C(=O)NCCOCCOCNC(=O)CO[C@@H]7O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]7O)cc6)c6nc(c(-c7ccc(C(=O)NCCOCCOCNC(=O)CO[C@@H]8O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]8O)cc7)c7[nH]c3c3ccccc73)-c3ccccc3-6)c3ccccc53)-c3ccccc3-4)cc2)[C@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O

Aglycone:

COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.O=C(CO)NCOCCOCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCOCCOCNC(=O)CO)cc4)c4[nH]c(c(-c5ccc(C(=O)NCCOCCOCNC(=O)CO)cc5)c5nc(c(-c6ccc(C(=O)NCCOCCOCNC(=O)CO)cc6)c6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1

Sugarmoiety:

CC(=O)OC1C(O)OC(O)C(O)C1OC(C)=O.CC(=O)OCC1OC(O)C(O)C(OC(C)=O)C1OC(C)=O.CC(=O)OCC1OC(O)C(O)C(OC(C)=O)C1OC(C)=O.OC1OOC(O)C(O)O1

Other Identifiers

• CHEMBL610768

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

AD16069

Formula: C92H94O20N12

Smiles:

O=C(CO)NCOCCOCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCOCCOCNC(=O)CO)cc4)c4[nH]c(c(-c5ccc(C(=O)NCCOCCOCNC(=O)CO)cc5)c5nc(c(-c6ccc(C(=O)NCCOCCOCNC(=O)CO)cc6)c6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1

HBA:	32	RingCount:	13
HBD:	14	FractionCSP3:	0.26
AlogP:	7.27	Num_rotatable_bonds:	44
MolWt:	1687.83	Num_heavy_atoms:	124
TPSA:	444.92	NumAromaticRings:	10