KNG
- Molecular formula
- C50 H67 N O19
- Molecular weight (g/mol)
- 986.07
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- Kanglemycin A
- SMILES
- Cc1c(c2c3c(cc(c2O)NC(=O)C(=CCCC(C(C(C(C(C(C(C(C=COC4(C(=O)c3c1O4)C)OC5CC6C(C(O5)C)OCO6)C)OC(=O)C)C)O)C)O)C(C)OC(=O)C(C)(C)CC(=O)O)C)O)O
- Isomeric SMILES
- Cc1c(c2c3c(cc(c2O)NC(=O)/C(=CCC[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]4(C(=O)c3c1O4)C)O[C@H]5C[C@H]6[C@@H]([C@H](O5)C)OCO6)C)OC(=O)C)C)O)C)O)[C@H](C)OC(=O)C(C)(C)CC(=O)O)/C)O)O
- InChI
- InChI=1S/C50H67NO19/c1-21-13-12-14-29(26(6)67-48(62)49(9,10)19-34(54)55)40(57)23(3)39(56)24(4)43(68-28(8)52)22(2)32(69-35-18-33-45(27(7)66-35)64-20-63-33)15-16-65-50(11)46(60)38-36-31(53)17-30(51-47(21)61)42(59)37(36)41(58)25(5)44(38)70-50/h13,15-17,22-24,26-27,29,32-33,35,39-40,43,45,53,56-59H,12,14,18-20H2,1-11H3,(H,51,61)(H,54,55)/b16-15+,21-13-/t22-,23+,24-,26+,27-,29-,32+,33+,35+,39-,40-,43-,45-,50+/m1/s1
- InChIKey
- RKRZBNCHQZDJPK-UAXKWEMASA-N
Chemical & physical properties
- HBA
- 18
- HBD
- 7
- TPSA (Ų)
- 292.6
- cLogP
- 5.64
- Chiral atoms
- 14
- Molar refractivity
- 247.46
- Rings
- 7
- Aromatic rings
- 2
- Fraction Csp³
- 0.62
- Formal charge
- 0
Calculated properties
QED0.096
NPScore0.277612865
SAScore9.896188541