Glycoside
...
GD123621

Name:
2-(6-{[amino(benzylamino)methylidene]amino}-3-hydroxyhexyl)-7,8-dihydroxy-4-[3-(4-hydroxy-3-{[4-(2-hydroxyethyl)-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:
C62H74O17N6

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]cnc3CCO)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]cnc3CCO)c2)C1C12c3c(O)cccc3CCC1CCCC2CO)NCc1ccccc1

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

Other Identifiers

Properties
HBA: 23 RingCount: 10
HBD: 17 FractionCSP3: 0.45
AlogP: 2.91 Num_rotatable_bonds: 21
MolWt: 1175.3 Num_heavy_atoms: 85
TPSA: 395.42 NumAromaticRings: 5

Unique Aglycone
AD49903
Formula: C56H64O11N6

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]cnc3CCO)c2)C1C12c3c(O)cccc3CCC1CCCC2CO)NCc1ccccc1
HBA: 17 RingCount: 9
HBD: 13 FractionCSP3: 0.39
AlogP: 6.11 Num_rotatable_bonds: 18
MolWt: 997.16 Num_heavy_atoms: 73
TPSA: 296.04 NumAromaticRings: 5

Sugarmoiety
SD00999

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