Glycoside
GD157090
Name:
Mccrearamycin AFormula:
C45H70O21N4SSmiles:
COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(=N)O)C(OC)C=CC=C(C)C(=O)NC(C2=O)C1(O)SCC(N=C(C)O)C(O)=NC1C(OC2C(O)C(O)C(O)C(O)C2O)OC(CO)C(O)C1OAglycone:
COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(=N)O)C(OC)C=CC=C(C)C(=O)NC(C2=O)C1(O)SCC(N=C(C)O)C(=N)O.OC1C(O)C(O)C(O)C(O)C1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 4 |
| HBD: | 15 | FractionCSP3: | 0.71 |
| AlogP: | -2.53 | Num_rotatable_bonds: | 13 |
| MolWt: | 1035.13 | Num_heavy_atoms: | 71 |
| TPSA: | 413.11 | NumAromaticRings: | 0 |
Unique Aglycone
AD00421
Formula: C6H12O6
Smiles:
OC1C(O)C(O)C(O)C(O)C1O| HBA: | 6 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 1.0 |
| AlogP: | -3.83 | Num_rotatable_bonds: | 0 |
| MolWt: | 180.16 | Num_heavy_atoms: | 12 |
| TPSA: | 121.38 | NumAromaticRings: | 0 |
AD62143
Formula: C33H50O11N4S
Smiles:
COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(=N)O)C(OC)C=CC=C(C)C(=O)NC(C2=O)C1(O)SCC(N=C(C)O)C(=N)O| HBA: | 15 | RingCount: | 2 |
| HBD: | 8 | FractionCSP3: | 0.61 |
| AlogP: | 3.04 | Num_rotatable_bonds: | 9 |
| MolWt: | 710.85 | Num_heavy_atoms: | 49 |
| TPSA: | 244.3 | NumAromaticRings: | 0 |
