(21R,26R)-29-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-19,24,29-trioxononacosane-1,21,26-tricarboxylic acid

C40H65NO11S6 — CID 157197451

About (21R,26R)-29-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-19,24,29-trioxononacosane-1,21,26-tricarboxylic acid

(21R,26R)-29-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-19,24,29-trioxononacosane-1,21,26-tricarboxylic acid (PubChem CID 157197451) has the molecular formula C40H65NO11S6 and a molecular weight of 928.36 g/mol. Its IUPAC name is (21R,26R)-29-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-19,24,29-trioxononacosane-1,21,26-tricarboxylic acid.

Molecular Properties

• Compound Name: (21R,26R)-29-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-19,24,29-trioxononacosane-1,21,26-tricarboxylic acid
• PubChem CID: 157197451
• Molecular Formula: C40H65NO11S6
• Molecular Weight: 928.36 g/mol
• Exact Mass: 927.29
• IUPAC Name: (21R,26R)-29-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-19,24,29-trioxononacosane-1,21,26-tricarboxylic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)C[C@@H](CCC(=O)NCCCC[C@@H](C(=O)O)C1SSC2(SS1)SS2)C(=O)O)C(=O)O
• InChI: InChI=1S/C40H65NO11S6/c42-31(19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-35(45)46)27-29(36(47)48)22-24-32(43)28-30(37(49)50)23-25-34(44)41-26-18-17-20-33(38(51)52)39-53-55-40(56-54-39)57-58-40/h29-30,33,39H,1-28H2,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/t29-,30-,33+/m1/s1
• InChIKey: KFSXYSVIKFIMOT-QSCLJHCWSA-N
• XLogP: 11.07
• TPSA: 212.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.36
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (21R,26R)-29-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-19,24,29-trioxononacosane-1,21,26-tricarboxylic acid?

The IUPAC name of (21R,26R)-29-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-19,24,29-trioxononacosane-1,21,26-tricarboxylic acid (CID 157197451) is (21R,26R)-29-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-19,24,29-trioxononacosane-1,21,26-tricarboxylic acid.

What is the SMILES notation for (21R,26R)-29-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-19,24,29-trioxononacosane-1,21,26-tricarboxylic acid?

The canonical SMILES for (21R,26R)-29-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-19,24,29-trioxononacosane-1,21,26-tricarboxylic acid is O=C(O)CCCCCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)C[C@@H](CCC(=O)NCCCC[C@@H](C(=O)O)C1SSC2(SS1)SS2)C(=O)O)C(=O)O.

What is the InChIKey of (21R,26R)-29-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-19,24,29-trioxononacosane-1,21,26-tricarboxylic acid?

The InChIKey is KFSXYSVIKFIMOT-QSCLJHCWSA-N. The full InChI is InChI=1S/C40H65NO11S6/c42-31(19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-35(45)46)27-29(36(47)48)22-24-32(43)28-30(37(49)50)23-25-34(44)41-26-18-17-20-33(38(51)52)39-53-55-40(56-54-39)57-58-40/h29-30,33,39H,1-28H2,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/t29-,30-,33+/m1/s1.

What are the key properties of (21R,26R)-29-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-19,24,29-trioxononacosane-1,21,26-tricarboxylic acid?

(21R,26R)-29-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-19,24,29-trioxononacosane-1,21,26-tricarboxylic acid has a molecular weight of 928.36 g/mol, XLogP of 11.07, 38 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (21R,26R)-29-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-19,24,29-trioxononacosane-1,21,26-tricarboxylic acid is sourced from PubChem (CID 157197451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).