(19R,24R)-27-[[(5S)-5-carboxyhexyl]amino]-17,22,27-trioxoheptacosane-1,19,24-tricarboxylic acid;tris((methyldisulfanyl)methane)

C43H81NO11S6 — CID 157217653

About (19R,24R)-27-[[(5S)-5-carboxyhexyl]amino]-17,22,27-trioxoheptacosane-1,19,24-tricarboxylic acid;tris((methyldisulfanyl)methane)

(19R,24R)-27-[[(5S)-5-carboxyhexyl]amino]-17,22,27-trioxoheptacosane-1,19,24-tricarboxylic acid;tris((methyldisulfanyl)methane) (PubChem CID 157217653) has the molecular formula C43H81NO11S6 and a molecular weight of 980.52 g/mol. Its IUPAC name is (19R,24R)-27-[[(5S)-5-carboxyhexyl]amino]-17,22,27-trioxoheptacosane-1,19,24-tricarboxylic acid;tris((methyldisulfanyl)methane).

Molecular Properties

• Compound Name: (19R,24R)-27-[[(5S)-5-carboxyhexyl]amino]-17,22,27-trioxoheptacosane-1,19,24-tricarboxylic acid;tris((methyldisulfanyl)methane)
• PubChem CID: 157217653
• Molecular Formula: C43H81NO11S6
• Molecular Weight: 980.52 g/mol
• Exact Mass: 979.41
• IUPAC Name: (19R,24R)-27-[[(5S)-5-carboxyhexyl]amino]-17,22,27-trioxoheptacosane-1,19,24-tricarboxylic acid;tris((methyldisulfanyl)methane)
• SMILES: CSSC.CSSC.CSSC.C[C@@H](CCCCNC(=O)CCC(CC(=O)CCC(CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C37H63NO11.3C2H6S2/c1-28(35(44)45)18-16-17-25-38-33(41)24-22-30(37(48)49)27-32(40)23-21-29(36(46)47)26-31(39)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-34(42)43;3*1-3-4-2/h28-30H,2-27H2,1H3,(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49);3*1-2H3/t28-,29?,30?;;;/m0.../s1
• InChIKey: ASPKKQVLQCBVIV-NWCGZPNISA-N
• XLogP: 12.08
• TPSA: 212.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.52
LogP ≤ 5	12.08
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'}

Frequently Asked Questions

What is the IUPAC name of (19R,24R)-27-[[(5S)-5-carboxyhexyl]amino]-17,22,27-trioxoheptacosane-1,19,24-tricarboxylic acid;tris((methyldisulfanyl)methane)?

The IUPAC name of (19R,24R)-27-[[(5S)-5-carboxyhexyl]amino]-17,22,27-trioxoheptacosane-1,19,24-tricarboxylic acid;tris((methyldisulfanyl)methane) (CID 157217653) is (19R,24R)-27-[[(5S)-5-carboxyhexyl]amino]-17,22,27-trioxoheptacosane-1,19,24-tricarboxylic acid;tris((methyldisulfanyl)methane).

What is the SMILES notation for (19R,24R)-27-[[(5S)-5-carboxyhexyl]amino]-17,22,27-trioxoheptacosane-1,19,24-tricarboxylic acid;tris((methyldisulfanyl)methane)?

The canonical SMILES for (19R,24R)-27-[[(5S)-5-carboxyhexyl]amino]-17,22,27-trioxoheptacosane-1,19,24-tricarboxylic acid;tris((methyldisulfanyl)methane) is CSSC.CSSC.CSSC.C[C@@H](CCCCNC(=O)CCC(CC(=O)CCC(CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (19R,24R)-27-[[(5S)-5-carboxyhexyl]amino]-17,22,27-trioxoheptacosane-1,19,24-tricarboxylic acid;tris((methyldisulfanyl)methane)?

The InChIKey is ASPKKQVLQCBVIV-NWCGZPNISA-N. The full InChI is InChI=1S/C37H63NO11.3C2H6S2/c1-28(35(44)45)18-16-17-25-38-33(41)24-22-30(37(48)49)27-32(40)23-21-29(36(46)47)26-31(39)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-34(42)43;3*1-3-4-2/h28-30H,2-27H2,1H3,(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49);3*1-2H3/t28-,29?,30?;;;/m0.../s1.

What are the key properties of (19R,24R)-27-[[(5S)-5-carboxyhexyl]amino]-17,22,27-trioxoheptacosane-1,19,24-tricarboxylic acid;tris((methyldisulfanyl)methane)?

(19R,24R)-27-[[(5S)-5-carboxyhexyl]amino]-17,22,27-trioxoheptacosane-1,19,24-tricarboxylic acid;tris((methyldisulfanyl)methane) has a molecular weight of 980.52 g/mol, XLogP of 12.08, 38 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,24R)-27-[[(5S)-5-carboxyhexyl]amino]-17,22,27-trioxoheptacosane-1,19,24-tricarboxylic acid;tris((methyldisulfanyl)methane) is sourced from PubChem (CID 157217653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).