[33-[[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate

C68H131NO5 — CID 171120757

About [33-[[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate

[33-[[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 171120757) has the molecular formula C68H131NO5 and a molecular weight of 1042.80 g/mol. Its IUPAC name is [33-[[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [33-[[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 171120757
• Molecular Formula: C68H131NO5
• Molecular Weight: 1042.80 g/mol
• Exact Mass: 1042.00
• IUPAC Name: [33-[[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C68H131NO5/c1-3-5-7-9-11-13-15-17-34-38-42-46-50-54-58-62-68(73)74-63-59-55-51-47-43-39-36-33-31-29-27-25-23-21-19-18-20-22-24-26-28-30-32-35-37-41-45-49-53-57-61-67(72)69-65(64-70)66(71)60-56-52-48-44-40-16-14-12-10-8-6-4-2/h11,13,17,34,65-66,70-71H,3-10,12,14-16,18-33,35-64H2,1-2H3,(H,69,72)/b13-11-,34-17-/t65-,66+/m0/s1
• InChIKey: YYHDKCFSHBCVJX-OZOHYODASA-N
• XLogP: 21.37
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 63
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.80
LogP ≤ 5	21.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [33-[[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [33-[[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 171120757) is [33-[[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [33-[[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [33-[[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCC.

What is the InChIKey of [33-[[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is YYHDKCFSHBCVJX-OZOHYODASA-N. The full InChI is InChI=1S/C68H131NO5/c1-3-5-7-9-11-13-15-17-34-38-42-46-50-54-58-62-68(73)74-63-59-55-51-47-43-39-36-33-31-29-27-25-23-21-19-18-20-22-24-26-28-30-32-35-37-41-45-49-53-57-61-67(72)69-65(64-70)66(71)60-56-52-48-44-40-16-14-12-10-8-6-4-2/h11,13,17,34,65-66,70-71H,3-10,12,14-16,18-33,35-64H2,1-2H3,(H,69,72)/b13-11-,34-17-/t65-,66+/m0/s1.

What are the key properties of [33-[[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?

[33-[[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 1042.80 g/mol, XLogP of 21.37, 63 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [33-[[(2S,3R)-1,3-dihydroxyheptadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 171120757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).