Glycoside
GD136984
Name:
11-hydroxy-12-{[4-(2-hydroxyethyl)-2-[(1H-imidazol-4-yl)methyl]-5-oxopyrrolidin-3-yl]methyl}-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 acidFormula:
C46H71O12N3Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6C(Cc7cnc[nH]7)N=C(O)C6CCO)C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1Aglycone:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6C(Cc7cnc[nH]7)N=C(O)C6CCO)C(O)C(O)C(C)(CO)C5CCC43C)C2C1Sugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 8 |
| HBD: | 10 | FractionCSP3: | 0.85 |
| AlogP: | 3.15 | Num_rotatable_bonds: | 11 |
| MolWt: | 858.08 | Num_heavy_atoms: | 61 |
| TPSA: | 258.64 | NumAromaticRings: | 1 |
Unique Aglycone
AD55360
Formula: C41H63O8N3
Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6C(Cc7cnc[nH]7)N=C(O)C6CCO)C(O)C(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 11 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.83 |
| AlogP: | 4.68 | Num_rotatable_bonds: | 9 |
| MolWt: | 725.97 | Num_heavy_atoms: | 52 |
| TPSA: | 199.72 | NumAromaticRings: | 1 |
