Molecule ID: 12004090

IUPAC Name: [4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methylphosphonic acid

Description: The molecule is a furofuran that consists of hydroxymethylphosphonic acid where the alcoholic OH group is carrying a ({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl]phenyl group. It is a furofuran, a carbamate ester and a sulfonamide. It derives from a phosphonic acid.

SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OCP(=O)(O)O)cc2)N=C(O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1

SELFIES: [C][O][C][=C][C][=C][Branch2][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][O][C][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][N][N][=C][Branch1][C][O][O][C@H1][C][O][C@H1][O][C][C][C@H1][Ring1][Branch1][Ring1][Branch2][C][=C][Ring2][Ring2][O]

InChI: InChI=1S/C29H41N2O12PS/c1-19(2)15-31(45(37,38)23-10-8-21(39-3)9-11-23)16-26(32)25(14-20-4-6-22(7-5-20)42-18-44(34,35)36)30-29(33)43-27-17-41-28-24(27)12-13-40-28/h4-11,19,24-28,32H,12-18H2,1-3H3,(H,30,33)(H2,34,35,36)/t24-,25-,26+,27-,28+/m0/s1

Molecular Properties:
- Polar Surface Area: 199.0 Ų
- LogP: 1.8