glycochoic acid sodium salt | SBID = 2075 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 3
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C26H42NNaO7
M / g/mol: 503.60395
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: glycochoic acid sodium salt
  • Preferred Abbreviation: GCA
  • IUPAC Name:
  • CAS:
  • CID: -901
  • InChiKey: XXYLFLJLZNINAA-UHFFFAOYSA-M
  • InChi: InChI=1S/C26H43NO7.Na/c1-14(4-7-23(33)34-27-13-22(31)32)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;/h14-21,24,27-30H,4-13H2,1-3H3,(H,31,32);/q;+1/p-1
  • CanoSmiles: [Na]OC(=O)CNOC(=O)CCC([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
  • IsoSmiles: C[C@@]1([C@H]2CC[C@@H]1C(CCC(ONCC(O[Na])=O)=O)C)[C@H](C[C@H]3[C@H]2[C@H](O)C[C@@H]4C[C@H](O)CC[C@@]43C)O