Glycoside
GD116982
Name:
3-[2,2-diamino-1-(3,4,5-trihydroxy-6-{[20-methoxy-13-phenyl-6-({1H,5H-pyrrolo[3,4-b]pyrrol-5-yl}methyl)-3,11,18-trioxapentacyclo[10.10.1.0²,¹â¹.0â´,²³.0âµ,¹â°]tricosa-1,5,7,9,19,21-hexaen-14-yn-8-yl]oxy}oxan-2-yl)ethoxy]-3-oxopropanoic acidFormula:
C44H44O13N4Smiles:
COc1ccc2c3c1OCCC#CC(c1ccccc1)C1Oc4cc(OC5OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C5O)cc(Cn5cc6cc[nH]c6c5)c4C(O3)C21Aglycone:
COc1ccc2c3c1OCCC#CC(c1ccccc1)C1Oc4cc(O)cc(Cn5cc6cc[nH]c6c5)c4C(O3)C21.NC(N)COC(=O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 9 |
| HBD: | 9 | FractionCSP3: | 0.36 |
| AlogP: | 2.39 | Num_rotatable_bonds: | 11 |
| MolWt: | 836.85 | Num_heavy_atoms: | 61 |
| TPSA: | 252.43 | NumAromaticRings: | 5 |
Unique Aglycone
AD45165
Formula: C5H10O4N2
Smiles:
NC(N)COC(=O)CC(=O)O| HBA: | 6 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.6 |
| AlogP: | -1.75 | Num_rotatable_bonds: | 4 |
| MolWt: | 162.14 | Num_heavy_atoms: | 11 |
| TPSA: | 115.64 | NumAromaticRings: | 0 |
AD46567
Formula: C34H28O5N2
Smiles:
COc1ccc2c3c1OCCC#CC(c1ccccc1)C1Oc4cc(O)cc(Cn5cc6cc[nH]c6c5)c4C(O3)C21| HBA: | 7 | RingCount: | 8 |
| HBD: | 2 | FractionCSP3: | 0.24 |
| AlogP: | 6.28 | Num_rotatable_bonds: | 4 |
| MolWt: | 544.61 | Num_heavy_atoms: | 41 |
| TPSA: | 77.87 | NumAromaticRings: | 5 |
