Glycoside
...
GD142646

Name:
Phleomycin

Formula:
C51H75O21N17S2

Smiles:
CC(=O)C(N=C(O)C(C)C(O)C(C)N=C(O)C(N=C(O)c1nc(C(CC(=N)O)NCC(N)C(=N)O)[nH]c(=N)c1C)C(OC1OC(CO)C(O)C(O)C1(C)OC1OC(CO)C(O)C(O)(C(=N)O)C1O)c1cnc[nH]1)C(O)=NCCC1=NC(c2nc(C(=N)O)cs2)CS1

Aglycone:
CC(=O)C(N=C(O)C(C)C(O)C(C)N=C(O)C(N=C(O)c1nc(C(CC(=N)O)NCC(N)C(=N)O)[nH]c(=N)c1C)C(O)c1cnc[nH]1)C(O)=NCCC1=NC(c2nc(C(=N)O)cs2)CS1

Sugarmoiety:
CC1(OC2OC(CO)C(O)C(O)(C(=N)O)C2O)C(O)OC(CO)C(O)C1O

Other Identifiers

Properties
HBA: 38 RingCount: 6
HBD: 26 FractionCSP3: 0.61
AlogP: -2.48 Num_rotatable_bonds: 31
MolWt: 1326.39 Num_heavy_atoms: 91
TPSA: 667.02 NumAromaticRings: 3

Unique Aglycone
AD57404
Formula: C37H52O10N16S2

Smiles:
CC(=O)C(N=C(O)C(C)C(O)C(C)N=C(O)C(N=C(O)c1nc(C(CC(=N)O)NCC(N)C(=N)O)[nH]c(=N)c1C)C(O)c1cnc[nH]1)C(O)=NCCC1=NC(c2nc(C(=N)O)cs2)CS1
HBA: 26 RingCount: 4
HBD: 18 FractionCSP3: 0.49
AlogP: 1.58 Num_rotatable_bonds: 24
MolWt: 945.06 Num_heavy_atoms: 65
TPSA: 464.64 NumAromaticRings: 3

Sugarmoiety
SD08875

CC1(OC2OC(CO)C(O)C(O)(C(=N)O)C2O)C(O)OC(CO)C(O)C1O