Glycoside
...
GD142036

Name:
12-({2-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-4-(3-hydroxypropyl)-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:
C51H82O14N4

Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6C(C(CCC(N)O)c7cnc[nH]7)N=C(O)C6(CO)CCCO)C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1

Aglycone:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6C(C(CCC(N)O)c7cnc[nH]7)N=C(O)C6(CO)CCCO)C(O)C(O)C(C)(CO)C5CCC43C)C2C1

Sugarmoiety:
OC1COC(O)C(O)C1O

Other Identifiers

Properties
HBA: 18 RingCount: 8
HBD: 14 FractionCSP3: 0.86
AlogP: 2.5 Num_rotatable_bonds: 16
MolWt: 975.23 Num_heavy_atoms: 69
TPSA: 325.12 NumAromaticRings: 1

Unique Aglycone
AD57178
Formula: C46H74O10N4

Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6C(C(CCC(N)O)c7cnc[nH]7)N=C(O)C6(CO)CCCO)C(O)C(O)C(C)(CO)C5CCC43C)C2C1
HBA: 14 RingCount: 7
HBD: 12 FractionCSP3: 0.85
AlogP: 4.04 Num_rotatable_bonds: 14
MolWt: 843.12 Num_heavy_atoms: 60
TPSA: 266.2 NumAromaticRings: 1

Sugarmoiety
SD00050

OC1COC(O)C(O)C1O