Glycoside
...
GD116995

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

Formula:
C62H70O16N6

Smiles:
N=C(NCCCC(O)C1C=CC2(C34c5c(O)cccc5CCC3CCCC4CO)C(=CC3(C(=O)O)C2c2c(cc(OC4(O)OC(CO)C(O)C(O)C4O)c(O)c2O)N3C(=O)C=Cc2ccc(O)c(Cc3cnc[nH]3)c2)C1)NCc1ccccc1

Aglycone:
N=C(NCCCC(O)C1C=CC2(C34c5c(O)cccc5CCC3CCCC4CO)C(=CC3(C(=O)O)C2c2c(cc(O)c(O)c2O)N3C(=O)C=Cc2ccc(O)c(Cc3cnc[nH]3)c2)C1)NCc1ccccc1

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

Other Identifiers

Properties
HBA: 22 RingCount: 11
HBD: 16 FractionCSP3: 0.42
AlogP: 3.54 Num_rotatable_bonds: 17
MolWt: 1155.27 Num_heavy_atoms: 84
TPSA: 375.19 NumAromaticRings: 5

Unique Aglycone
AD46573
Formula: C56H60O10N6

Smiles:
N=C(NCCCC(O)C1C=CC2(C34c5c(O)cccc5CCC3CCCC4CO)C(=CC3(C(=O)O)C2c2c(cc(O)c(O)c2O)N3C(=O)C=Cc2ccc(O)c(Cc3cnc[nH]3)c2)C1)NCc1ccccc1
HBA: 16 RingCount: 10
HBD: 12 FractionCSP3: 0.36
AlogP: 6.75 Num_rotatable_bonds: 14
MolWt: 977.13 Num_heavy_atoms: 72
TPSA: 275.81 NumAromaticRings: 5

Sugarmoiety
SD00999

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