GD004259

Name:

6-(butan-2-yl)-21',24'-dihydroxy-12'-[(4-methoxy-5-{[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one

Formula:

C49H75O13N

Smiles:

CC[C@H](C)[C@@H]1O[C@@]2(C=C[C@H]1C)C[C@@H]1C[C@H](CC=C(C)[C@H](O[C@@H]3C[C@H](OC)[C@H](O[C@@H]4C[C@H](OC)[C@H](NC)[C@H](C)O4)[C@H](C)O3)[C@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@H](C(=O)O1)[C@]34O)O2

Aglycone:

CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(O)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2.CNC1C(C)OC(O)CC1OC

Sugarmoiety:

COC1CC(O)OC(C)C1O

Other Identifiers

• CHEMBL1883852
• CHEMBL1907098
• CHEMBL2269360
• CHEMBL3138840
• CNP0390689

AD00521

Formula: C34H48O8

Smiles:

CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(O)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2

HBA:	8	RingCount:	5
HBD:	3	FractionCSP3:	0.68
AlogP:	4.31	Num_rotatable_bonds:	2
MolWt:	584.75	Num_heavy_atoms:	42
TPSA:	114.68	NumAromaticRings:	0

AD03745

Formula: C8H17O3N

Smiles:

CNC1C(C)OC(O)CC1OC

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	1.0
AlogP:	-0.28	Num_rotatable_bonds:	2
MolWt:	175.23	Num_heavy_atoms:	12
TPSA:	50.72	NumAromaticRings:	0