Glycoside
...
GD141222

Name:
2-{2-[2-({2-[(4-{[2-({[2-(1-{[2-amino-2-(C-hydroxycarbonimidoyl)ethyl]amino}-2-(C-hydroxycarbonimidoyl)ethyl)-6-imino-5-methyl-1,6-dihydropyrimidin-4-yl](hydroxy)methylidene}amino)-3-[(3-{[3,5-dihydroxy-4-(C-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1,3-dihydroxy-2-methylpentylidene)amino]-1-hydroxy-2-(1-hydroxycyclopropyl)ethylidene}amino)ethyl]-1,3-thiazol-4-yl}-N-(3-{[3-(butylamino)propyl]amino}propyl)-1,3-thiazole-5-carboximidic acid

Formula:
C61H95O21N19S2

Smiles:
CCCCNCCCNCCCN=C(O)c1cnc(-c2csc(CCN=C(O)C(N=C(O)C(C)C(O)C(C)N=C(O)C(N=C(O)c3nc(C(CC(=N)O)NCC(N)C(=N)O)[nH]c(=N)c3C)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(OC(=N)O)C3O)c3cnc[nH]3)C3(O)CC3)n2)s1

Aglycone:
CCCCNCCCNCCCN=C(O)c1cnc(-c2csc(CCN=C(O)C(N=C(O)C(C)C(O)C(C)N=C(O)C(N=C(O)c3nc(C(CC(=N)O)NCC(N)C(=N)O)[nH]c(=N)c3C)C(O)c3cnc[nH]3)C3(O)CC3)n2)s1

Sugarmoiety:
N=C(O)OC1C(O)C(CO)OC(OC2C(O)OC(CO)C(O)C2O)C1O

Other Identifiers

Properties
HBA: 40 RingCount: 7
HBD: 27 FractionCSP3: 0.66
AlogP: -1.05 Num_rotatable_bonds: 42
MolWt: 1494.68 Num_heavy_atoms: 103
TPSA: 672.28 NumAromaticRings: 4

Unique Aglycone
AD56910
Formula: C48H74O10N18S2

Smiles:
CCCCNCCCNCCCN=C(O)c1cnc(-c2csc(CCN=C(O)C(N=C(O)C(C)C(O)C(C)N=C(O)C(N=C(O)c3nc(C(CC(=N)O)NCC(N)C(=N)O)[nH]c(=N)c3C)C(O)c3cnc[nH]3)C3(O)CC3)n2)s1
HBA: 28 RingCount: 5
HBD: 20 FractionCSP3: 0.58
AlogP: 2.78 Num_rotatable_bonds: 35
MolWt: 1127.37 Num_heavy_atoms: 78
TPSA: 480.9 NumAromaticRings: 4

Sugarmoiety
SD05420

N=C(O)OC1C(O)C(CO)OC(OC2C(O)OC(CO)C(O)C2O)C1O