Glycoside
...
GD115090

Name:
12-({3-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-1-oxo-2-azaspiro[4.4]nonan-4-yl}methyl)-11-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-6-pentyl-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:
C56H90O12N4

Smiles:
CCCCCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC3C4(C)C(CC5C(C(CCC(N)O)c6cnc[nH]6)N=C(O)C56CCCC6)C(O)C(OC5OCC(O)C(O)C5O)C(C)(CO)C4CCC3(C)C21C

Aglycone:
CCCCCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC3C4(C)C(CC5C(C(CCC(N)O)c6cnc[nH]6)N=C(O)C56CCCC6)C(O)C(O)C(C)(CO)C4CCC3(C)C21C

Sugarmoiety:
OC1COC(O)C(O)C1O

Other Identifiers

Properties
HBA: 16 RingCount: 9
HBD: 12 FractionCSP3: 0.88
AlogP: 6.11 Num_rotatable_bonds: 16
MolWt: 1011.35 Num_heavy_atoms: 72
TPSA: 284.66 NumAromaticRings: 1

Unique Aglycone
AD45466
Formula: C51H82O8N4

Smiles:
CCCCCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC3C4(C)C(CC5C(C(CCC(N)O)c6cnc[nH]6)N=C(O)C56CCCC6)C(O)C(O)C(C)(CO)C4CCC3(C)C21C
HBA: 12 RingCount: 8
HBD: 10 FractionCSP3: 0.86
AlogP: 7.65 Num_rotatable_bonds: 14
MolWt: 879.24 Num_heavy_atoms: 63
TPSA: 225.74 NumAromaticRings: 1

Sugarmoiety
SD00050

OC1COC(O)C(O)C1O