Glycoside
GD137793
Name:
49-({3-[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-22-(carboxymethyl)-48,50-dichloro-2,18,20,24,27,33,36,38,43,45-decahydroxy-19-{[1-hydroxy-4-methyl-2-(methylamino)pentylidene]amino}-7,13-dioxa-21,25,28,42,44-pentaazaoctacyclo[27.14.2.2³,â¶.2¹â´,¹â·.1â¸,¹².1³â°,³â´.0¹â°,²â¶.0³âµ,â´â°]henpentaconta-3,5,8,10,12(49),14,16,20,24,27,30,32,34(46),35(40),36,38,42,44,47,50-icosaene-41-carboxylic acidFormula:
C69H76O25N8Cl2Smiles:
CNC(CC(C)C)C(O)=NC1C(O)=NC(CC(=O)O)CC(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)C1OAglycone:
CC1OC(O)CC(C)(N)C1O.CNC(CC(C)C)C(O)=NC1C(O)=NC(CC(=O)O)CC(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)C1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 33 | RingCount: | 12 |
| HBD: | 20 | FractionCSP3: | 0.43 |
| AlogP: | 6.14 | Num_rotatable_bonds: | 13 |
| MolWt: | 1464.28 | Num_heavy_atoms: | 102 |
| TPSA: | 545.64 | 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 |
AD55653
Formula: C56H53O18N7Cl2
Smiles:
CNC(CC(C)C)C(O)=NC1C(O)=NC(CC(=O)O)CC(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| HBA: | 25 | RingCount: | 10 |
| HBD: | 15 | FractionCSP3: | 0.3 |
| AlogP: | 8.43 | Num_rotatable_bonds: | 8 |
| MolWt: | 1158.96 | Num_heavy_atoms: | 81 |
| TPSA: | 422.01 | NumAromaticRings: | 5 |
