Molecule ID: 70679001

IUPAC Name: [(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]azanium

Description: The molecule is an organic cation that is the conjugate acid of eribulin, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eribulin.

SMILES: C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)C[NH3+])O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C

SELFIES: [C][=C][C][C@@H1][C][C][C@@][C][C@H1][O][C@H1][C@@H1][Branch1][Ring2][O][Ring1][#Branch1][C@H1][O][C@H1][Branch1][S][C][C][C@@H1][Ring1][=Branch1][O][C@H1][Ring1][O][C@H1][Ring1][=C][O][Ring1][P][C][C][=Branch1][C][=O][C][C@@H1][C@@H1][Branch1][Ring1][O][C][C@@H1][Branch1][Branch2][C][C@H1][Branch1][C][O][C][NH3+1][O][C@H1][Ring1][N][C][C@H1][O][C@@H1][Branch1][O][C][C][C@@H1][Ring2][Ring2][=N][O][Ring2][Ring2][N][C][C@@H1][Branch1][C][C][C][Ring1][O][=C]

InChI: InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/p+1/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1

Molecular Properties:
- Polar Surface Area: 148.0 Ų
- LogP: 1.1