22-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-5-butoxycarbonyl-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-16-isocyano-10-(2-methoxyethoxycarbonyl)-5,8,10,12,14,16-hexamethyl-12-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-19-oxo-2-propyl-14-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]docosanoic acid;phosphane

C86H146N5O26PS5 — CID 159137255

About 22-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-5-butoxycarbonyl-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-16-isocyano-10-(2-methoxyethoxycarbonyl)-5,8,10,12,14,16-hexamethyl-12-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-19-oxo-2-propyl-14-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]docosanoic acid;phosphane

22-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-5-butoxycarbonyl-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-16-isocyano-10-(2-methoxyethoxycarbonyl)-5,8,10,12,14,16-hexamethyl-12-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-19-oxo-2-propyl-14-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]docosanoic acid;phosphane (PubChem CID 159137255) has the molecular formula C86H146N5O26PS5 and a molecular weight of 1857.43 g/mol. Its IUPAC name is 22-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-5-butoxycarbonyl-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-16-isocyano-10-(2-methoxyethoxycarbonyl)-5,8,10,12,14,16-hexamethyl-12-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-19-oxo-2-propyl-14-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]docosanoic acid;phosphane.

Molecular Properties

• Compound Name: 22-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-5-butoxycarbonyl-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-16-isocyano-10-(2-methoxyethoxycarbonyl)-5,8,10,12,14,16-hexamethyl-12-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-19-oxo-2-propyl-14-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]docosanoic acid;phosphane
• PubChem CID: 159137255
• Molecular Formula: C86H146N5O26PS5
• Molecular Weight: 1857.43 g/mol
• Exact Mass: 1855.86
• IUPAC Name: 22-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-5-butoxycarbonyl-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-16-isocyano-10-(2-methoxyethoxycarbonyl)-5,8,10,12,14,16-hexamethyl-12-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-19-oxo-2-propyl-14-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]docosanoic acid;phosphane
• SMILES: P.[C-]#[N+]C(C)(CCC(=O)CCCOCCOCCC(=O)CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)CC(C)(CC(C)(CC(C)(CC(C)(CCC(C)(CCC(CCC)(SC(=S)SCC)C(=O)O)C(=O)OCCCC)C(=O)OCCN(C)C)C(=O)OCCOC)C(=O)OCCOCCNC(=O)OC(C)(C)C)C(=O)OCCSSc1ccccn1
• InChI: InChI=1S/C86H143N5O26S5.H3P/c1-18-21-44-111-72(100)80(8,38-39-86(34-19-2,71(98)99)121-78(118)119-20-3)36-37-81(9,73(101)112-48-42-91(15)16)58-82(10,74(102)113-53-49-106-17)59-83(11,75(103)114-54-52-109-47-41-89-77(105)117-79(5,6)7)60-84(12,76(104)115-55-56-120-122-66-31-25-26-40-88-66)61-85(13,87-14)35-32-63(94)30-28-43-107-50-51-108-46-33-64(95)29-24-22-23-27-45-110-70-67(90-62(4)93)69(97)68(96)65(57-92)116-70;/h25-26,31,40,65,67-70,92,96-97H,18-24,27-30,32-39,41-61H2,1-13,15-17H3,(H,89,105)(H,90,93)(H,98,99);1H3/t65-,67-,68+,69-,70-,80?,81?,82?,83?,84?,85?,86?;/m1./s1
• InChIKey: KHQMLDQXNVKWGQ-JUORXCABSA-N
• XLogP: 12.40
• TPSA: 406.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 67
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1857.43
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-5-butoxycarbonyl-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-16-isocyano-10-(2-methoxyethoxycarbonyl)-5,8,10,12,14,16-hexamethyl-12-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-19-oxo-2-propyl-14-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]docosanoic acid;phosphane?

The IUPAC name of 22-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-5-butoxycarbonyl-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-16-isocyano-10-(2-methoxyethoxycarbonyl)-5,8,10,12,14,16-hexamethyl-12-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-19-oxo-2-propyl-14-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]docosanoic acid;phosphane (CID 159137255) is 22-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-5-butoxycarbonyl-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-16-isocyano-10-(2-methoxyethoxycarbonyl)-5,8,10,12,14,16-hexamethyl-12-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-19-oxo-2-propyl-14-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]docosanoic acid;phosphane.

What is the SMILES notation for 22-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-5-butoxycarbonyl-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-16-isocyano-10-(2-methoxyethoxycarbonyl)-5,8,10,12,14,16-hexamethyl-12-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-19-oxo-2-propyl-14-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]docosanoic acid;phosphane?

The canonical SMILES for 22-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-5-butoxycarbonyl-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-16-isocyano-10-(2-methoxyethoxycarbonyl)-5,8,10,12,14,16-hexamethyl-12-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-19-oxo-2-propyl-14-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]docosanoic acid;phosphane is P.[C-]#[N+]C(C)(CCC(=O)CCCOCCOCCC(=O)CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)CC(C)(CC(C)(CC(C)(CC(C)(CCC(C)(CCC(CCC)(SC(=S)SCC)C(=O)O)C(=O)OCCCC)C(=O)OCCN(C)C)C(=O)OCCOC)C(=O)OCCOCCNC(=O)OC(C)(C)C)C(=O)OCCSSc1ccccn1.

What is the InChIKey of 22-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-5-butoxycarbonyl-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-16-isocyano-10-(2-methoxyethoxycarbonyl)-5,8,10,12,14,16-hexamethyl-12-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-19-oxo-2-propyl-14-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]docosanoic acid;phosphane?

The InChIKey is KHQMLDQXNVKWGQ-JUORXCABSA-N. The full InChI is InChI=1S/C86H143N5O26S5.H3P/c1-18-21-44-111-72(100)80(8,38-39-86(34-19-2,71(98)99)121-78(118)119-20-3)36-37-81(9,73(101)112-48-42-91(15)16)58-82(10,74(102)113-53-49-106-17)59-83(11,75(103)114-54-52-109-47-41-89-77(105)117-79(5,6)7)60-84(12,76(104)115-55-56-120-122-66-31-25-26-40-88-66)61-85(13,87-14)35-32-63(94)30-28-43-107-50-51-108-46-33-64(95)29-24-22-23-27-45-110-70-67(90-62(4)93)69(97)68(96)65(57-92)116-70;/h25-26,31,40,65,67-70,92,96-97H,18-24,27-30,32-39,41-61H2,1-13,15-17H3,(H,89,105)(H,90,93)(H,98,99);1H3/t65-,67-,68+,69-,70-,80?,81?,82?,83?,84?,85?,86?;/m1./s1.

What are the key properties of 22-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-5-butoxycarbonyl-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-16-isocyano-10-(2-methoxyethoxycarbonyl)-5,8,10,12,14,16-hexamethyl-12-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-19-oxo-2-propyl-14-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]docosanoic acid;phosphane?

22-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-5-butoxycarbonyl-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-16-isocyano-10-(2-methoxyethoxycarbonyl)-5,8,10,12,14,16-hexamethyl-12-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-19-oxo-2-propyl-14-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]docosanoic acid;phosphane has a molecular weight of 1857.43 g/mol, XLogP of 12.40, 67 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-5-butoxycarbonyl-8-[2-(dimethylamino)ethoxycarbonyl]-2-ethylsulfanylcarbothioylsulfanyl-16-isocyano-10-(2-methoxyethoxycarbonyl)-5,8,10,12,14,16-hexamethyl-12-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxycarbonyl]-19-oxo-2-propyl-14-[2-(pyridin-2-yldisulfanyl)ethoxycarbonyl]docosanoic acid;phosphane is sourced from PubChem (CID 159137255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).