Glycoside
GD121296
Name:
21-({2-[4-amino-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-yl}methyl)-20-hydroxy-7,18-bis(hydroxymethyl)-7,14,18,22-tetramethyl-19-[(3,4,5-trihydroxyoxan-2-yl)oxy]hexacyclo[11.9.3.0¹,¹â´.0â´,¹³.0âµ,¹â°.0¹â·,²²]pentacos-3-ene-10-carboxylic acidFormula:
C50H78O12N4Smiles:
CC1(CO)CCC2(C(=O)O)CCC34CCCC5(CC=C3C2C1)C1(C)C(CC2C(CO)C(O)=NC2C(CCCN)c2cnc[nH]2)C(O)C(OC2OCC(O)C(O)C2O)C(C)(CO)C1CCC45CAglycone:
CC1(CO)CCC2(C(=O)O)CCC34CCCC5(CC=C3C2C1)C1(C)C(CC2C(CO)C(O)=NC2C(CCCN)c2cnc[nH]2)C(O)C(O)C(C)(CO)C1CCC45CSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 9 |
| HBD: | 12 | FractionCSP3: | 0.86 |
| AlogP: | 3.57 | Num_rotatable_bonds: | 13 |
| MolWt: | 927.19 | Num_heavy_atoms: | 66 |
| TPSA: | 284.66 | NumAromaticRings: | 1 |
Unique Aglycone
AD48817
Formula: C45H70O8N4
Smiles:
CC1(CO)CCC2(C(=O)O)CCC34CCCC5(CC=C3C2C1)C1(C)C(CC2C(CO)C(O)=NC2C(CCCN)c2cnc[nH]2)C(O)C(O)C(C)(CO)C1CCC45C| HBA: | 12 | RingCount: | 8 |
| HBD: | 10 | FractionCSP3: | 0.84 |
| AlogP: | 5.11 | Num_rotatable_bonds: | 11 |
| MolWt: | 795.07 | Num_heavy_atoms: | 57 |
| TPSA: | 225.74 | NumAromaticRings: | 1 |
