GD125853

Name:

[c141, manac4]hassallidin d

Formula:

C87H129O37N11

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(CCCCCCCCCCC)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)CCCCCCCCCCC)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

• CNP0429550

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

AD50899

Formula: C60H90O19N10

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)CCCCCCCCCCC)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:	0.58
AlogP:	5.52	Num_rotatable_bonds:	25
MolWt:	1255.43	Num_heavy_atoms:	89
TPSA:	493.02	NumAromaticRings:	2