Glycoside
...
GD128683

Name:
2-(6-{[amino(benzylamino)methylidene]amino}-3-hydroxyhexyl)-7,8-dihydroxy-4-(3-{4-hydroxy-3-[(4-{2-[(1H-pyrrol-2-yl)amino]ethyl}-1H-imidazol-5-yl)methyl]phenyl}prop-2-enoyl)-1-[5-hydroxy-4-(hydroxymethyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4a-yl]-6-{[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3aH,4H,8bH-cyclopenta[b]indole-3a-carboxylic acid

Formula:
C66H78O16N8

Smiles:
N=C(NCCCC(O)CCC1=CC2(C(=O)O)C(c3c(cc(OC4(O)OC(CO)C(O)C(O)C4O)c(O)c3O)N2C(=O)C=Cc2ccc(O)c(Cc3[nH]cnc3CCNc3ccc[nH]3)c2)C1C12c3c(O)cccc3CCC1CCCC2CO)NCc1ccccc1

Aglycone:
N=C(NCCCC(O)CCC1=CC2(C(=O)O)C(c3c(cc(O)c(O)c3O)N2C(=O)C=Cc2ccc(O)c(Cc3[nH]cnc3CCNc3ccc[nH]3)c2)C1C12c3c(O)cccc3CCC1CCCC2CO)NCc1ccccc1

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

Other Identifiers

Properties
HBA: 24 RingCount: 11
HBD: 18 FractionCSP3: 0.42
AlogP: 4.36 Num_rotatable_bonds: 23
MolWt: 1239.39 Num_heavy_atoms: 90
TPSA: 403.01 NumAromaticRings: 6

Unique Aglycone
AD52124
Formula: C60H68O10N8

Smiles:
N=C(NCCCC(O)CCC1=CC2(C(=O)O)C(c3c(cc(O)c(O)c3O)N2C(=O)C=Cc2ccc(O)c(Cc3[nH]cnc3CCNc3ccc[nH]3)c2)C1C12c3c(O)cccc3CCC1CCCC2CO)NCc1ccccc1
HBA: 18 RingCount: 10
HBD: 14 FractionCSP3: 0.37
AlogP: 7.56 Num_rotatable_bonds: 20
MolWt: 1061.25 Num_heavy_atoms: 78
TPSA: 303.63 NumAromaticRings: 6

Sugarmoiety
SD00999

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