Glycoside
GD036989
Name:
methyl 4-{[4-amino-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylateFormula:
C40H49O15NSmiles:
CC[C@]1(O)C[C@H](O[C@@H]2C[C@H](N)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OCAglycone:
CC1OC(O)CCC1=O.CCC1(O)CC(OC2CC(N)C(O)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OCSugarmoiety:
CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 7 |
| HBD: | 6 | FractionCSP3: | 0.6 |
| AlogP: | 2.55 | Num_rotatable_bonds: | 8 |
| MolWt: | 783.82 | Num_heavy_atoms: | 56 |
| TPSA: | 239.83 | NumAromaticRings: | 2 |
Unique Aglycone
AD00014
Formula: C6H10O3
Smiles:
CC1OC(O)CCC1=O| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.83 |
| AlogP: | 0.07 | Num_rotatable_bonds: | 0 |
| MolWt: | 130.14 | Num_heavy_atoms: | 9 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
AD23326
Formula: C28H31O10N
Smiles:
CCC1(O)CC(OC2CC(N)C(O)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC| HBA: | 11 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.46 |
| AlogP: | 1.56 | Num_rotatable_bonds: | 4 |
| MolWt: | 541.55 | Num_heavy_atoms: | 39 |
| TPSA: | 185.84 | NumAromaticRings: | 2 |
