1RM
- Molecular formula
- C56 H70 N6 O13
- Molecular weight (g/mol)
- 1035.2
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- Benzoxazinorifamycin-2c
- SMILES
- Cc1c(c2c3c4c1OC(C4=O)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)NC(=C5C3=Nc6c(cccc6OCCCCN7CCN(CC7)CCn8ccnc8)O5)C2=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)O
- Isomeric SMILES
- Cc1c(c2c3c4c1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C(C(=O)NC(=C5C3=Nc6c(cccc6OCCCCN7CCN(CC7)CCn8ccnc8)O5)C2=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)O
- InChI
- InChI=1S/C56H70N6O13/c1-31-14-12-15-32(2)55(69)59-46-50(67)42-41(45-53(46)74-40-17-13-16-39(44(40)58-45)71-28-11-10-20-60-22-24-61(25-23-60)26-27-62-21-19-57-30-62)43-52(36(6)49(42)66)75-56(8,54(43)68)72-29-18-38(70-9)33(3)51(73-37(7)63)35(5)48(65)34(4)47(31)64/h12-19,21,29-31,33-35,38,47-48,51,64-66H,10-11,20,22-28H2,1-9H3,(H,59,69)/b14-12+,29-18+,32-15?/t31-,33+,34+,35+,38-,47-,48+,51+,56-/m0/s1
- InChIKey
- BWDTVIVNIJMQGS-DORLTJSWSA-N
Chemical & physical properties
- HBA
- 18
- HBD
- 4
- TPSA (Ų)
- 237.48
- cLogP
- 6.62
- Chiral atoms
- 9
- Molar refractivity
- 280.78
- Rings
- 8
- Aromatic rings
- 3
- Fraction Csp³
- 0.5
- Formal charge
- 0
Calculated properties
QED0.047
NPScore0.189503583
SAScore9.879972312