(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(1S,2R,3R,4S,5R)-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C74H136N2O31 — CID 163114207

About (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(1S,2R,3R,4S,5R)-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(1S,2R,3R,4S,5R)-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 163114207) has the molecular formula C74H136N2O31 and a molecular weight of 1549.89 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(1S,2R,3R,4S,5R)-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(1S,2R,3R,4S,5R)-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 163114207
• Molecular Formula: C74H136N2O31
• Molecular Weight: 1549.89 g/mol
• Exact Mass: 1548.91
• IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(1S,2R,3R,4S,5R)-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)C(O[C@]3(C(=O)O)C[C@H](O[C@H]4C[C@H](CO)[C@H](O[C@@H]5O[C@H](C(C)O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4O)[C@@H](NC(C)=O)[C@H](C(O)C(O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCC
• InChI: InChI=1S/C74H136N2O31/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-47(84)69(96)76-45(54(86)46(83)33-31-29-27-25-16-14-12-10-8-6-2)41-99-70-61(93)60(92)66(52(40-80)102-70)105-72-63(95)68(57(89)51(39-79)101-72)107-74(73(97)98)36-50(53(75-43(4)82)67(106-74)55(87)48(85)38-78)100-49-35-44(37-77)65(58(90)56(49)88)104-71-62(94)59(91)64(103-71)42(3)81/h42,44-68,70-72,77-81,83-95H,5-41H2,1-4H3,(H,75,82)(H,76,96)(H,97,98)/t42?,44-,45+,46-,47-,48?,49+,50+,51-,52-,53-,54+,55?,56+,57+,58-,59+,60-,61-,62+,63-,64-,65+,66-,67-,68?,70-,71+,72-,74+/m1/s1
• InChIKey: UXNLGSBWYXCIJF-BDVFXXDYSA-N
• XLogP: -0.55
• TPSA: 542.71 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 30
• Rotatable Bonds: 54
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1549.89
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(1S,2R,3R,4S,5R)-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(1S,2R,3R,4S,5R)-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 163114207) is (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(1S,2R,3R,4S,5R)-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(1S,2R,3R,4S,5R)-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(1S,2R,3R,4S,5R)-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)C(O[C@]3(C(=O)O)C[C@H](O[C@H]4C[C@H](CO)[C@H](O[C@@H]5O[C@H](C(C)O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4O)[C@@H](NC(C)=O)[C@H](C(O)C(O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCC.

What is the InChIKey of (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(1S,2R,3R,4S,5R)-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is UXNLGSBWYXCIJF-BDVFXXDYSA-N. The full InChI is InChI=1S/C74H136N2O31/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-47(84)69(96)76-45(54(86)46(83)33-31-29-27-25-16-14-12-10-8-6-2)41-99-70-61(93)60(92)66(52(40-80)102-70)105-72-63(95)68(57(89)51(39-79)101-72)107-74(73(97)98)36-50(53(75-43(4)82)67(106-74)55(87)48(85)38-78)100-49-35-44(37-77)65(58(90)56(49)88)104-71-62(94)59(91)64(103-71)42(3)81/h42,44-68,70-72,77-81,83-95H,5-41H2,1-4H3,(H,75,82)(H,76,96)(H,97,98)/t42?,44-,45+,46-,47-,48?,49+,50+,51-,52-,53-,54+,55?,56+,57+,58-,59+,60-,61-,62+,63-,64-,65+,66-,67-,68?,70-,71+,72-,74+/m1/s1.

What are the key properties of (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(1S,2R,3R,4S,5R)-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(1S,2R,3R,4S,5R)-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 1549.89 g/mol, XLogP of -0.55, 54 rotatable bonds, 21 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(1S,2R,3R,4S,5R)-4-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 163114207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).