Glycoside
...
GD135364

Name:
12-[7-(3-aminopropyl)-7-(1H-imidazol-4-yl)-2-oxo-2,3,3a,4,7,7a-hexahydro-1H-indol-4-yl]-12a-cyclohexyl-11-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9-tetramethyl-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:
C54H82O11N4

Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C6CCCCC6)C(C6C=CC(CCCN)(c7cnc[nH]7)C7N=C(O)CC67)C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1

Aglycone:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C6CCCCC6)C(C6C=CC(CCCN)(c7cnc[nH]7)C7N=C(O)CC67)C(O)C(O)C(C)(CO)C5CCC43C)C2C1

Sugarmoiety:
OC1COC(O)C(O)C1O

Other Identifiers

Properties
HBA: 15 RingCount: 10
HBD: 11 FractionCSP3: 0.83
AlogP: 5.33 Num_rotatable_bonds: 11
MolWt: 963.27 Num_heavy_atoms: 69
TPSA: 264.43 NumAromaticRings: 1

Unique Aglycone
AD54736
Formula: C49H74O7N4

Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C6CCCCC6)C(C6C=CC(CCCN)(c7cnc[nH]7)C7N=C(O)CC67)C(O)C(O)C(C)(CO)C5CCC43C)C2C1
HBA: 11 RingCount: 9
HBD: 9 FractionCSP3: 0.82
AlogP: 6.87 Num_rotatable_bonds: 9
MolWt: 831.15 Num_heavy_atoms: 60
TPSA: 205.51 NumAromaticRings: 1

Sugarmoiety
SD00050

OC1COC(O)C(O)C1O