GD123915

Name:

[c181, manac4]hassallidin d

Formula:

C91H137O37N11

Smiles:

CC=C1N=C(O)C(Cc2ccc(O)cc2)N=C(O)C(C(C)O)N=C(O)C(N=C(O)C(N=C(O)C(O)C(CCCCCCCCCCCCCCC)OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3N=C(C)O)C2O)C(C)O)C(C)OC(=O)C(Cc2ccc(O)cc2)N=C(O)C(C(C)OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)N(C)C(=O)CN=C(O)C(CCC(=N)O)N=C1O

Aglycone:

CC=C1N=C(O)C(Cc2ccc(O)cc2)N=C(O)C(C(C)O)N=C(O)C(N=C(O)C(N=C(O)C(O)C(O)CCCCCCCCCCCCCCC)C(C)O)C(C)OC(=O)C(Cc2ccc(O)cc2)N=C(O)C(C(C)O)N(C)C(=O)CN=C(O)C(CCC(=N)O)N=C1O.COC(C)=O

Sugarmoiety:

CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O.CC(O)=NC1C(OC2C(O)COC(O)C2O)OC(CO)C(O)C1O

Other Identifiers

• CNP0429149

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

AD50035

Formula: C64H98O19N10

Smiles:

CC=C1N=C(O)C(Cc2ccc(O)cc2)N=C(O)C(C(C)O)N=C(O)C(N=C(O)C(N=C(O)C(O)C(O)CCCCCCCCCCCCCCC)C(C)O)C(C)OC(=O)C(Cc2ccc(O)cc2)N=C(O)C(C(C)O)N(C)C(=O)CN=C(O)C(CCC(=N)O)N=C1O

HBA:	29	RingCount:	3
HBD:	17	FractionCSP3:	0.61
AlogP:	7.08	Num_rotatable_bonds:	29
MolWt:	1311.54	Num_heavy_atoms:	93
TPSA:	493.02	NumAromaticRings:	2