1N7
- Molecular formula
- C32 H59 N2 O8 S
- Molecular weight (g/mol)
- 631.9
- Classification
- NATURAL_PRODUCT
Related PDB structures · 7
Names & identifiers
- IUPAC name
- CHAPSO
- SMILES
- CC(CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
- Isomeric SMILES
- C[C@H](CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
- InChI
- InChI=1S/C32H58N2O8S/c1-20(7-10-29(39)33-13-6-14-34(4,5)18-23(36)19-43(40,41)42)24-8-9-25-30-26(17-28(38)32(24,25)3)31(2)12-11-22(35)15-21(31)16-27(30)37/h20-28,30,35-38H,6-19H2,1-5H3,(H-,33,39,40,41,42)/p+1/t20-,21+,22-,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
- InChIKey
- GUQQBLRVXOUDTN-XOHPMCGNSA-O
Chemical & physical properties
- HBA
- 7
- HBD
- 6
- TPSA (Ų)
- 164.39
- cLogP
- 2.2
- Chiral atoms
- 11
- Molar refractivity
- 164.29
- Rings
- 4
- Aromatic rings
- 0
- Fraction Csp³
- 0.97
- Formal charge
- 1
Calculated properties
QED0.108
NPScore0.044064847
SAScore9.457302086