(2S,5R)-5-acetamido-4-[(2R,5S)-4-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,5S)-2-[(3S,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytricosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C74H136N2O33 — CID 135762091

About (2S,5R)-5-acetamido-4-[(2R,5S)-4-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,5S)-2-[(3S,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytricosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

(2S,5R)-5-acetamido-4-[(2R,5S)-4-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,5S)-2-[(3S,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytricosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 135762091) has the molecular formula C74H136N2O33 and a molecular weight of 1581.88 g/mol. Its IUPAC name is (2S,5R)-5-acetamido-4-[(2R,5S)-4-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,5S)-2-[(3S,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytricosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-5-acetamido-4-[(2R,5S)-4-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,5S)-2-[(3S,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytricosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 135762091
• Molecular Formula: C74H136N2O33
• Molecular Weight: 1581.88 g/mol
• Exact Mass: 1580.90
• IUPAC Name: (2S,5R)-5-acetamido-4-[(2R,5S)-4-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,5S)-2-[(3S,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytricosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O[C@@H]4OC(CO)[C@H](O)C(O[C@@H]5O[C@@H](C(O)CO)C(O)C5O)C4O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O3)C2O)C(O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCC
• InChI: InChI=1S/C74H136N2O33/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-24-26-28-30-32-34-45(84)68(97)76-43(53(87)44(83)33-31-29-27-25-15-13-11-9-7-5-2)41-100-69-59(93)58(92)64(51(40-81)104-69)106-72-62(96)67(56(90)50(39-80)103-72)109-74(73(98)99)35-48(52(75-42(3)82)65(108-74)54(88)46(85)36-77)101-71-61(95)66(55(89)49(38-79)102-71)107-70-60(94)57(91)63(105-70)47(86)37-78/h43-67,69-72,77-81,83-96H,4-41H2,1-3H3,(H,75,82)(H,76,97)(H,98,99)/t43-,44+,45+,46?,47?,48?,49?,50?,51?,52+,53-,54?,55-,56-,57?,58?,59?,60?,61?,62?,63-,64+,65?,66?,67?,69+,70-,71+,72-,74-/m0/s1
• InChIKey: MOWQNTMYXIXFHP-UUWVHHDDSA-N
• XLogP: -1.85
• TPSA: 572.17 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 32
• Rotatable Bonds: 56
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1581.88
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,5R)-5-acetamido-4-[(2R,5S)-4-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,5S)-2-[(3S,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytricosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 135762091) is (2S,5R)-5-acetamido-4-[(2R,5S)-4-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,5S)-2-[(3S,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytricosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

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

The canonical SMILES for (2S,5R)-5-acetamido-4-[(2R,5S)-4-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,5S)-2-[(3S,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytricosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O[C@@H]4OC(CO)[C@H](O)C(O[C@@H]5O[C@@H](C(O)CO)C(O)C5O)C4O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O3)C2O)C(O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCC.

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

The InChIKey is MOWQNTMYXIXFHP-UUWVHHDDSA-N. The full InChI is InChI=1S/C74H136N2O33/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-24-26-28-30-32-34-45(84)68(97)76-43(53(87)44(83)33-31-29-27-25-15-13-11-9-7-5-2)41-100-69-59(93)58(92)64(51(40-81)104-69)106-72-62(96)67(56(90)50(39-80)103-72)109-74(73(98)99)35-48(52(75-42(3)82)65(108-74)54(88)46(85)36-77)101-71-61(95)66(55(89)49(38-79)102-71)107-70-60(94)57(91)63(105-70)47(86)37-78/h43-67,69-72,77-81,83-96H,4-41H2,1-3H3,(H,75,82)(H,76,97)(H,98,99)/t43-,44+,45+,46?,47?,48?,49?,50?,51?,52+,53-,54?,55-,56-,57?,58?,59?,60?,61?,62?,63-,64+,65?,66?,67?,69+,70-,71+,72-,74-/m0/s1.

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

(2S,5R)-5-acetamido-4-[(2R,5S)-4-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,5S)-2-[(3S,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytricosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 1581.88 g/mol, XLogP of -1.85, 56 rotatable bonds, 22 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-acetamido-4-[(2R,5S)-4-[(2S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,5S)-2-[(3S,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxytricosanoyl]amino]hexadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 135762091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).