16-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethoxy]propan-2-yl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid

C140H228N8O42S10 — CID 158017568

About 16-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethoxy]propan-2-yl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid

16-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethoxy]propan-2-yl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid (PubChem CID 158017568) has the molecular formula C140H228N8O42S10 and a molecular weight of 3016.05 g/mol. Its IUPAC name is 16-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethoxy]propan-2-yl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid.

Molecular Properties

• Compound Name: 16-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethoxy]propan-2-yl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid
• PubChem CID: 158017568
• Molecular Formula: C140H228N8O42S10
• Molecular Weight: 3016.05 g/mol
• Exact Mass: 3013.32
• IUPAC Name: 16-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethoxy]propan-2-yl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid
• SMILES: [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(CCC)(C(=O)O)C(C)(SC(=S)SCC)C(=O)OCCSSc1ccccn1)C(=O)OCCCC)C(=O)OCCN(C)C)C(=O)OCCOC.[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(CCC)(C(=O)O)C(C)(SC(=S)SCC)C(=O)OCCSSc1ccccn1)C(=O)OCCCC)C(=O)OCCN(C)C)C(=O)OCCOC
• InChI: InChI=1S/2C70H114N4O21S5/c2*1-14-17-35-91-62(85)67(7,49-70(30-15-2,59(81)82)69(9,99-64(96)97-16-3)63(86)94-43-44-98-100-54-27-21-22-32-72-54)47-65(5,60(83)92-38-33-74(11)12)46-66(6,61(84)93-42-39-87-13)48-68(8,71-10)31-28-51(77)26-24-34-88-40-41-89-37-29-52(78)25-20-18-19-23-36-90-58-55(73-50(4)76)57(80)56(79)53(45-75)95-58/h2*21-22,27,32,53,55-58,75,79-80H,14-20,23-26,28-31,33-49H2,1-9,11-13H3,(H,73,76)(H,81,82)/t2*53-,55-,56+,57-,58-,65?,66?,67?,68?,69?,70?/m11/s1
• InChIKey: FFQUFUWICAXEPS-QCFFZVIASA-N
• XLogP: 19.39
• TPSA: 666.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 54
• Rotatable Bonds: 110
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3016.05
LogP ≤ 5	19.39
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	54

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethoxy]propan-2-yl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid?

The IUPAC name of 16-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethoxy]propan-2-yl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid (CID 158017568) is 16-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethoxy]propan-2-yl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid.

What is the SMILES notation for 16-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethoxy]propan-2-yl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid?

The canonical SMILES for 16-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethoxy]propan-2-yl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid is [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(CCC)(C(=O)O)C(C)(SC(=S)SCC)C(=O)OCCSSc1ccccn1)C(=O)OCCCC)C(=O)OCCN(C)C)C(=O)OCCOC.[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(CCC)(C(=O)O)C(C)(SC(=S)SCC)C(=O)OCCSSc1ccccn1)C(=O)OCCCC)C(=O)OCCN(C)C)C(=O)OCCOC.

What is the InChIKey of 16-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethoxy]propan-2-yl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid?

The InChIKey is FFQUFUWICAXEPS-QCFFZVIASA-N. The full InChI is InChI=1S/2C70H114N4O21S5/c2*1-14-17-35-91-62(85)67(7,49-70(30-15-2,59(81)82)69(9,99-64(96)97-16-3)63(86)94-43-44-98-100-54-27-21-22-32-72-54)47-65(5,60(83)92-38-33-74(11)12)46-66(6,61(84)93-42-39-87-13)48-68(8,71-10)31-28-51(77)26-24-34-88-40-41-89-37-29-52(78)25-20-18-19-23-36-90-58-55(73-50(4)76)57(80)56(79)53(45-75)95-58/h2*21-22,27,32,53,55-58,75,79-80H,14-20,23-26,28-31,33-49H2,1-9,11-13H3,(H,73,76)(H,81,82)/t2*53-,55-,56+,57-,58-,65?,66?,67?,68?,69?,70?/m11/s1.

What are the key properties of 16-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethoxy]propan-2-yl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid?

16-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethoxy]propan-2-yl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid has a molecular weight of 3016.05 g/mol, XLogP of 19.39, 110 rotatable bonds, 10 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[2-[9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxononoxy]ethoxy]-4-butoxycarbonyl-6-[2-(dimethylamino)ethoxycarbonyl]-2-[2-ethylsulfanylcarbothioylsulfanyl-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethoxy]propan-2-yl]-10-isocyano-8-(2-methoxyethoxycarbonyl)-4,6,8,10-tetramethyl-13-oxo-2-propylhexadecanoic acid is sourced from PubChem (CID 158017568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).