GD145931

Name:

2-{[hydroxy(2,5,11,17-tetrahydroxy-10-{[3-hydroxy-6-methyl-5-(methylamino)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl)methylidene]amino}propanoic acid

Formula:

C41H46O18N2

Smiles:

CNC1C(C)OC(OC2c3cc(C)c(C(O)=NC(C)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O

Aglycone:

COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(O)=NC(C)C(=O)O)c1O)C(O)C3O)C2=O

Sugarmoiety:

CNC1C(C)OC(O)C(O)C1OC1OC(C)C(O)C(O)C1O

Other Identifiers

• CNP0337770

AD48178

Formula: C28H23O11N

Smiles:

COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(O)=NC(C)C(=O)O)c1O)C(O)C3O)C2=O

HBA:	12	RingCount:	5
HBD:	7	FractionCSP3:	0.21
AlogP:	2.42	Num_rotatable_bonds:	4
MolWt:	549.49	Num_heavy_atoms:	40
TPSA:	214.41	NumAromaticRings:	3