Glycoside
GD121320
Name:
48-({3-[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-22-(carbamoylmethyl)-47,49-dichloro-19-[2-(dimethylamino)-4-methylpentanamido]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,â¶.2¹â´,¹â·.1â¸,¹².1²â¹,³³.0¹â°,²âµ.0³â´,³â¹]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34(39),35,37,46,49-pentadecaene-40-carboxylic acidFormula:
C69H77O24N9Cl2Smiles:
CC(C)CC(C(O)=NC1C(O)=NC(CC(=N)O)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O)N(C)CAglycone:
CC(C)CC(C(O)=NC1C(O)=NC(CC(=N)O)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O)N(C)C.CC1OC(O)CC(C)(N)C1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 33 | RingCount: | 12 |
| HBD: | 20 | FractionCSP3: | 0.43 |
| AlogP: | 6.54 | Num_rotatable_bonds: | 13 |
| MolWt: | 1463.3 | Num_heavy_atoms: | 102 |
| TPSA: | 543.63 | NumAromaticRings: | 5 |
Unique Aglycone
AD00183
Formula: C7H15O3N
Smiles:
CC1OC(O)CC(C)(N)C1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 1.0 |
| AlogP: | -0.81 | Num_rotatable_bonds: | 0 |
| MolWt: | 161.2 | Num_heavy_atoms: | 11 |
| TPSA: | 75.71 | NumAromaticRings: | 0 |
AD48829
Formula: C56H54O17N8Cl2
Smiles:
CC(C)CC(C(O)=NC1C(O)=NC(CC(=N)O)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O)N(C)C| HBA: | 25 | RingCount: | 10 |
| HBD: | 15 | FractionCSP3: | 0.3 |
| AlogP: | 8.83 | Num_rotatable_bonds: | 8 |
| MolWt: | 1157.97 | Num_heavy_atoms: | 81 |
| TPSA: | 420.0 | NumAromaticRings: | 5 |
