Molecule ID: 46931085

IUPAC Name: 3-[(2S,3S,4Z,7S,17R)-1-acetyl-8,13,17-tris(2-carboxylatoethyl)-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,17-trimethyl-10,15,21,23-tetrahydro-3H-corrin-3-yl]propanoate

Description: The molecule is octaanionic form of precorrin-4 arising from global deprotonation of the carboxy groups; major species at pH 7.3. It is a conjugate base of a precorrin-4.

SMILES: CC(=O)C12N/C(=C\C3=NC(=C(CCC(=O)[O-])[C@]3(C)CC(=O)[O-])Cc3[nH]c(c(CCC(=O)[O-])c3CC(=O)[O-])CC3=NC1=C(CC(=O)[O-])[C@@]3(C)CCC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-]

SELFIES: [C][C][=Branch1][C][=O][C][N][/C][=Branch2][#Branch1][Branch1][=C][\C][=N][C][=Branch2][Ring1][#Branch1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@][Ring1][#Branch2][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][C][NH1][C][=Branch2][Ring1][Ring2][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][O-1][C][C][=N][C][Ring2][Ring2][=Branch1][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@][Ring1][=Branch2][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@][Ring2][Branch1][=Branch2][Branch1][C][C][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/p-8/b29-17-/t24-,41-,42+,43+,44?/m1/s1

Molecular Properties:
- Polar Surface Area: 391.0 Ų
- LogP: 3.2