Glycoside
...
GD124491

Name:
20-amino-15-[(3-{2-[(diaminomethylidene)amino]ethoxy}-4,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14-[(2-formyl-3-{1-hydroxy-3-[(methylamino)methyl]cyclohexyl}phenyl)methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxopentacyclo[23.3.1.1⁸,¹².0⁴,⁹.0¹¹,¹⁶]triaconta-1(28),2,4(9),5,7,11(16),12,14,25(29),26-decaen-18-yn-5-yl acetate

Formula:
C58H67O15N5

Smiles:
CNCC1CCCC(O)(c2cccc(Cc3c(O)c4c5c(c3OC3OC(C)C(O)C(O)(O)C3OCCNC(=N)N)CC#CC(N)CCC(O)Cc3cccc(c3)C=Cc3c(OC(C)=O)cc(CO)c(c3C5=O)C4=O)c2C=O)C1

Aglycone:
CNCC1CCCC(O)(c2cccc(Cc3c(O)c4c5c(c3O)C(=O)c3c(CO)cc(OC(C)=O)c(c3C5=O)C=Cc3cccc(c3)CC(O)CCC(N)C#CC4)c2C=O)C1.N=C(N)NCCO

Sugarmoiety:
CC1OC(O)C(O)C(O)(O)C1O

Other Identifiers

Properties
HBA: 20 RingCount: 8
HBD: 14 FractionCSP3: 0.43
AlogP: 2.36 Num_rotatable_bonds: 14
MolWt: 1074.19 Num_heavy_atoms: 78
TPSA: 346.76 NumAromaticRings: 4

Unique Aglycone
AD44928
Formula: C3H9ON3

Smiles:
N=C(N)NCCO
HBA: 4 RingCount: 0
HBD: 5 FractionCSP3: 0.67
AlogP: -1.54 Num_rotatable_bonds: 2
MolWt: 103.12 Num_heavy_atoms: 7
TPSA: 82.13 NumAromaticRings: 0
AD50291
Formula: C49H50O10N2

Smiles:
CNCC1CCCC(O)(c2cccc(Cc3c(O)c4c5c(c3O)C(=O)c3c(CO)cc(OC(C)=O)c(c3C5=O)C=Cc3cccc(c3)CC(O)CCC(N)C#CC4)c2C=O)C1
HBA: 12 RingCount: 7
HBD: 8 FractionCSP3: 0.35
AlogP: 5.03 Num_rotatable_bonds: 8
MolWt: 826.94 Num_heavy_atoms: 61
TPSA: 216.71 NumAromaticRings: 4

Sugarmoiety
SD04321

CC1OC(O)C(O)C(O)(O)C1O