Glycoside
...
GD038647

Name:
[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)-benzoylamino]-propyl}-piperazin-1-yl)-propylamino] -2-(3-{4-[3-(3-nitro-5-[galactopyranosyloxy]-benzoylamino)-propyl]-piperazin-1-yl} -propyl-amino)-3,4-dioxo-cyclobutene

Formula:
C50H72O20N10

Smiles:
O=C(NCCCN1CCN(CCCNc2c(NCCCN3CCN(CCCNC(=O)c4cc(O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@@H]5O)cc([N+](=O)[O-])c4)CC3)c(=O)c2=O)CC1)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc([N+](=O)[O-])c1

Aglycone:
O=C(NCCCN1CCN(CCCNc2c(NCCCN3CCN(CCCNC(=O)c4cc(O)cc([N+](=O)[O-])c4)CC3)c(=O)c2=O)CC1)c1cc(O)cc([N+](=O)[O-])c1

Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 30 RingCount: 7
HBD: 12 FractionCSP3: 0.64
AlogP: -4.06 Num_rotatable_bonds: 28
MolWt: 1133.18 Num_heavy_atoms: 80
TPSA: 414.4 NumAromaticRings: 3

Unique Aglycone
AD24084
Formula: C38H52O10N10

Smiles:
O=C(NCCCN1CCN(CCCNc2c(NCCCN3CCN(CCCNC(=O)c4cc(O)cc([N+](=O)[O-])c4)CC3)c(=O)c2=O)CC1)c1cc(O)cc([N+](=O)[O-])c1
HBA: 20 RingCount: 5
HBD: 6 FractionCSP3: 0.53
AlogP: 0.99 Num_rotatable_bonds: 22
MolWt: 808.89 Num_heavy_atoms: 58
TPSA: 256.1 NumAromaticRings: 3

Sugarmoiety
SD00019

OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O