18-[[(3S)-2-hydroxy-6-oxo-6-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]hex-1-en-3-yl]amino]-18-oxooctadecanoic acid

C42H78N5O12P — CID 89149587

About 18-[[(3S)-2-hydroxy-6-oxo-6-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]hex-1-en-3-yl]amino]-18-oxooctadecanoic acid

18-[[(3S)-2-hydroxy-6-oxo-6-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]hex-1-en-3-yl]amino]-18-oxooctadecanoic acid (PubChem CID 89149587) has the molecular formula C42H78N5O12P and a molecular weight of 876.08 g/mol. Its IUPAC name is 18-[[(3S)-2-hydroxy-6-oxo-6-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]hex-1-en-3-yl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(3S)-2-hydroxy-6-oxo-6-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]hex-1-en-3-yl]amino]-18-oxooctadecanoic acid
• PubChem CID: 89149587
• Molecular Formula: C42H78N5O12P
• Molecular Weight: 876.08 g/mol
• Exact Mass: 875.54
• IUPAC Name: 18-[[(3S)-2-hydroxy-6-oxo-6-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]hex-1-en-3-yl]amino]-18-oxooctadecanoic acid
• SMILES: C=C(O)[C@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@@H](C=O)NP)NC(=O)CCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C42H78N5O12P/c1-35(49)37(46-39(51)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-42(54)55)21-22-38(50)44-24-26-56-28-31-59-34-41(53)45-25-27-57-29-30-58-33-40(52)43-23-17-16-18-36(32-48)47-60/h32,36-37,47,49H,1-31,33-34,60H2,(H,43,52)(H,44,50)(H,45,53)(H,46,51)(H,54,55)/t36-,37-/m0/s1
• InChIKey: BKKZJAXDOVEBBR-BCRBLDSWSA-N
• XLogP: 4.18
• TPSA: 239.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 45
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.08
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[[(3S)-2-hydroxy-6-oxo-6-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]hex-1-en-3-yl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(3S)-2-hydroxy-6-oxo-6-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]hex-1-en-3-yl]amino]-18-oxooctadecanoic acid (CID 89149587) is 18-[[(3S)-2-hydroxy-6-oxo-6-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]hex-1-en-3-yl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(3S)-2-hydroxy-6-oxo-6-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]hex-1-en-3-yl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(3S)-2-hydroxy-6-oxo-6-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]hex-1-en-3-yl]amino]-18-oxooctadecanoic acid is C=C(O)[C@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@@H](C=O)NP)NC(=O)CCCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of 18-[[(3S)-2-hydroxy-6-oxo-6-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]hex-1-en-3-yl]amino]-18-oxooctadecanoic acid?

The InChIKey is BKKZJAXDOVEBBR-BCRBLDSWSA-N. The full InChI is InChI=1S/C42H78N5O12P/c1-35(49)37(46-39(51)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-42(54)55)21-22-38(50)44-24-26-56-28-31-59-34-41(53)45-25-27-57-29-30-58-33-40(52)43-23-17-16-18-36(32-48)47-60/h32,36-37,47,49H,1-31,33-34,60H2,(H,43,52)(H,44,50)(H,45,53)(H,46,51)(H,54,55)/t36-,37-/m0/s1.

What are the key properties of 18-[[(3S)-2-hydroxy-6-oxo-6-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]hex-1-en-3-yl]amino]-18-oxooctadecanoic acid?

18-[[(3S)-2-hydroxy-6-oxo-6-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]hex-1-en-3-yl]amino]-18-oxooctadecanoic acid has a molecular weight of 876.08 g/mol, XLogP of 4.18, 45 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(3S)-2-hydroxy-6-oxo-6-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]hex-1-en-3-yl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 89149587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).