Glycoside
...
GD130461

Name:
12-({2-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-yl}methyl)-12a-cyclohexyl-6-ethyl-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:
C55H88O13N4

Smiles:
CCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC3C4(C5CCCCC5)C(CC5C(CO)C(O)=NC5C(CCC(N)O)c5cnc[nH]5)C(O)C(OC5OCC(O)C(O)C5O)C(C)(CO)C4CCC3(C)C21C

Aglycone:
CCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC3C4(C5CCCCC5)C(CC5C(CO)C(O)=NC5C(CCC(N)O)c5cnc[nH]5)C(O)C(O)C(C)(CO)C4CCC3(C)C21C

Sugarmoiety:
OC1COC(O)C(O)C1O

Other Identifiers

Properties
HBA: 17 RingCount: 9
HBD: 13 FractionCSP3: 0.87
AlogP: 4.55 Num_rotatable_bonds: 15
MolWt: 1013.32 Num_heavy_atoms: 72
TPSA: 304.89 NumAromaticRings: 1

Unique Aglycone
AD52873
Formula: C50H80O9N4

Smiles:
CCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC3C4(C5CCCCC5)C(CC5C(CO)C(O)=NC5C(CCC(N)O)c5cnc[nH]5)C(O)C(O)C(C)(CO)C4CCC3(C)C21C
HBA: 13 RingCount: 8
HBD: 11 FractionCSP3: 0.86
AlogP: 6.09 Num_rotatable_bonds: 13
MolWt: 881.21 Num_heavy_atoms: 63
TPSA: 245.97 NumAromaticRings: 1

Sugarmoiety
SD00050

OC1COC(O)C(O)C1O