Glycoside
...
GD118845

Name:
12-({2-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)-3-[(methylamino)methyl]butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-yl}methyl)-11-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Formula:
C50H81O13N5

Smiles:
CNCC(CC(c1cnc[nH]1)C1N=C(O)C(CO)C1CC1C(O)C(OC2OCC(O)C(O)C2O)C(C)(CO)C2CCC3(C)C(CC=C4C5CC(C)(CO)CCC5(C(=O)O)CCC43C)C12C)C(N)O

Aglycone:
CNCC(CC(c1cnc[nH]1)C1N=C(O)C(CO)C1CC1C(O)C(O)C(C)(CO)C2CCC3(C)C(CC=C4C5CC(C)(CO)CCC5(C(=O)O)CCC43C)C12C)C(N)O

Sugarmoiety:
OC1COC(O)C(O)C1O

Other Identifiers

Properties
HBA: 18 RingCount: 8
HBD: 14 FractionCSP3: 0.86
AlogP: 1.8 Num_rotatable_bonds: 15
MolWt: 960.22 Num_heavy_atoms: 68
TPSA: 316.92 NumAromaticRings: 1

Unique Aglycone
AD47554
Formula: C45H73O9N5

Smiles:
CNCC(CC(c1cnc[nH]1)C1N=C(O)C(CO)C1CC1C(O)C(O)C(C)(CO)C2CCC3(C)C(CC=C4C5CC(C)(CO)CCC5(C(=O)O)CCC43C)C12C)C(N)O
HBA: 14 RingCount: 7
HBD: 12 FractionCSP3: 0.84
AlogP: 3.34 Num_rotatable_bonds: 13
MolWt: 828.1 Num_heavy_atoms: 59
TPSA: 258.0 NumAromaticRings: 1

Sugarmoiety
SD00050

OC1COC(O)C(O)C1O