(2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(octadecanoylamino)dodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

C55H101N3O19 — CID 118929879

About (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(octadecanoylamino)dodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

(2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(octadecanoylamino)dodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 118929879) has the molecular formula C55H101N3O19 and a molecular weight of 1108.41 g/mol. Its IUPAC name is (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(octadecanoylamino)dodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(octadecanoylamino)dodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 118929879
• Molecular Formula: C55H101N3O19
• Molecular Weight: 1108.41 g/mol
• Exact Mass: 1107.70
• IUPAC Name: (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(octadecanoylamino)dodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NC(CCCCCCCCCC)CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@]3(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C(C[C@H](O)CO)O3)[C@H](O)C(O)[C@@H]2O)C(O)[C@@H]1NC(C)=O
• InChI: InChI=1S/C55H101N3O19/c1-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-44(65)58-38(28-26-24-22-14-12-10-8-6-2)34-72-52-46(57-37(4)62)48(67)51(42(33-60)74-52)76-53-50(69)49(68)47(66)43(75-53)35-73-55(54(70)71)31-40(64)45(56-36(3)61)41(77-55)30-39(63)32-59/h38-43,45-53,59-60,63-64,66-69H,5-35H2,1-4H3,(H,56,61)(H,57,62)(H,58,65)(H,70,71)/t38?,39-,40+,41?,42?,43?,45+,46-,47-,48?,49?,50-,51+,52+,53-,55+/m0/s1
• InChIKey: ACQFWBURQNQRMV-MMZDTODESA-N
• XLogP: 3.25
• TPSA: 341.82 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.41
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(octadecanoylamino)dodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(octadecanoylamino)dodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (CID 118929879) is (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(octadecanoylamino)dodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(octadecanoylamino)dodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(octadecanoylamino)dodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid is CCCCCCCCCCCCCCCCCC(=O)NC(CCCCCCCCCC)CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@]3(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C(C[C@H](O)CO)O3)[C@H](O)C(O)[C@@H]2O)C(O)[C@@H]1NC(C)=O.

What is the InChIKey of (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(octadecanoylamino)dodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is ACQFWBURQNQRMV-MMZDTODESA-N. The full InChI is InChI=1S/C55H101N3O19/c1-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-44(65)58-38(28-26-24-22-14-12-10-8-6-2)34-72-52-46(57-37(4)62)48(67)51(42(33-60)74-52)76-53-50(69)49(68)47(66)43(75-53)35-73-55(54(70)71)31-40(64)45(56-36(3)61)41(77-55)30-39(63)32-59/h38-43,45-53,59-60,63-64,66-69H,5-35H2,1-4H3,(H,56,61)(H,57,62)(H,58,65)(H,70,71)/t38?,39-,40+,41?,42?,43?,45+,46-,47-,48?,49?,50-,51+,52+,53-,55+/m0/s1.

What are the key properties of (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(octadecanoylamino)dodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

(2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(octadecanoylamino)dodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1108.41 g/mol, XLogP of 3.25, 41 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-(octadecanoylamino)dodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 118929879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).