1RL
- Molecular formula
- C49 H61 N3 O13
- Molecular weight (g/mol)
- 900.04
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- Benzoxazinorifamycin-2b
- SMILES
- CCN(CC)CCOc1cccc2c1N=C3c4c5c(c(c6c4C(=O)C(O6)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)NC(=C3O2)C5=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)C)O
- Isomeric SMILES
- CCN(CC)CCOc1cccc2c1N=C3c4c5c(c(c6c4C(=O)[C@](O6)(O/C=C/C([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C(C(=O)NC(=C3O2)C5=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)C)O
- InChI
- InChI=1S/C49H61N3O13/c1-12-52(13-2)21-23-61-32-18-15-19-33-37(32)50-38-34-35-42(56)29(8)45-36(34)47(58)49(10,65-45)62-22-20-31(60-11)26(5)44(63-30(9)53)28(7)41(55)27(6)40(54)24(3)16-14-17-25(4)48(59)51-39(43(35)57)46(38)64-33/h14-20,22,24,26-28,31,40-41,44,54-56H,12-13,21,23H2,1-11H3,(H,51,59)/b16-14?,22-20+,25-17-/t24-,26+,27+,28+,31-,40-,41+,44+,49-/m0/s1
- InChIKey
- NCYSEZCFZIFVEB-WLRQHHRRSA-N
Chemical & physical properties
- HBA
- 15
- HBD
- 4
- TPSA (Ų)
- 216.42
- cLogP
- 6.67
- Chiral atoms
- 9
- Molar refractivity
- 244.23
- Rings
- 6
- Aromatic rings
- 2
- Fraction Csp³
- 0.49
- Formal charge
- 0
Calculated properties
QED0.083
NPScore0.229073024
SAScore9.747670671