Glycoside
GD115658
Name:
10-({2-[4-amino-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-yl}methyl)-9-hydroxy-7,18-bis(hydroxymethyl)-2,3,7,11,18-pentamethyl-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]hexacyclo[14.7.2.0²,¹âµ.0³,¹².0â¶,¹¹.0²â°,²âµ]pentacos-14-ene-25-carboxylic acidFormula:
C51H80O12N4Smiles:
CC1(CO)CC2CCCC3CC2(C(=O)O)C(C1)C1=CCC2C4(C)C(CC5C(CO)C(O)=NC5C(CCCN)c5cnc[nH]5)C(O)C(OC5OCC(O)C(O)C5O)C(C)(CO)C4CCC2(C)C13CAglycone:
CC1(CO)CC2CCCC3CC2(C(=O)O)C(C1)C1=CCC2C4(C)C(CC5C(CO)C(O)=NC5C(CCCN)c5cnc[nH]5)C(O)C(O)C(C)(CO)C4CCC2(C)C13CSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 9 |
| HBD: | 12 | FractionCSP3: | 0.86 |
| AlogP: | 3.67 | Num_rotatable_bonds: | 13 |
| MolWt: | 941.22 | Num_heavy_atoms: | 67 |
| TPSA: | 284.66 | NumAromaticRings: | 1 |
Unique Aglycone
AD45792
Formula: C46H72O8N4
Smiles:
CC1(CO)CC2CCCC3CC2(C(=O)O)C(C1)C1=CCC2C4(C)C(CC5C(CO)C(O)=NC5C(CCCN)c5cnc[nH]5)C(O)C(O)C(C)(CO)C4CCC2(C)C13C| HBA: | 12 | RingCount: | 8 |
| HBD: | 10 | FractionCSP3: | 0.85 |
| AlogP: | 5.21 | Num_rotatable_bonds: | 11 |
| MolWt: | 809.1 | Num_heavy_atoms: | 58 |
| TPSA: | 225.74 | NumAromaticRings: | 1 |
