2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]acetic acid

C59H105N3O15 — CID 10582029

About 2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]acetic acid

2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]acetic acid (PubChem CID 10582029) has the molecular formula C59H105N3O15 and a molecular weight of 1096.49 g/mol. Its IUPAC name is 2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]acetic acid
• PubChem CID: 10582029
• Molecular Formula: C59H105N3O15
• Molecular Weight: 1096.49 g/mol
• Exact Mass: 1095.75
• IUPAC Name: 2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]acetic acid
• SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C(=O)NCC(=O)O
• InChI: InChI=1S/C59H105N3O15/c1-7-10-13-16-19-22-24-27-30-33-36-39-51(66)61-49(58(71)60-42-53(68)69)43-73-59-55(57(75-47(6)65)56(74-46(5)64)50(77-59)44-72-45(4)63)62-52(67)41-48(38-35-32-29-26-21-18-15-12-9-3)76-54(70)40-37-34-31-28-25-23-20-17-14-11-8-2/h48-50,55-57,59H,7-44H2,1-6H3,(H,60,71)(H,61,66)(H,62,67)(H,68,69)/t48-,49+,50-,55-,56-,57-,59-/m1/s1
• InChIKey: LBTGPERBZXVASC-JKTJGYQESA-N
• XLogP: 10.95
• TPSA: 248.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 49
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.49
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]acetic acid (CID 10582029) is 2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]acetic acid is CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]acetic acid?

The InChIKey is LBTGPERBZXVASC-JKTJGYQESA-N. The full InChI is InChI=1S/C59H105N3O15/c1-7-10-13-16-19-22-24-27-30-33-36-39-51(66)61-49(58(71)60-42-53(68)69)43-73-59-55(57(75-47(6)65)56(74-46(5)64)50(77-59)44-72-45(4)63)62-52(67)41-48(38-35-32-29-26-21-18-15-12-9-3)76-54(70)40-37-34-31-28-25-23-20-17-14-11-8-2/h48-50,55-57,59H,7-44H2,1-6H3,(H,60,71)(H,61,66)(H,62,67)(H,68,69)/t48-,49+,50-,55-,56-,57-,59-/m1/s1.

What are the key properties of 2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]acetic acid?

2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]acetic acid has a molecular weight of 1096.49 g/mol, XLogP of 10.95, 49 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]acetic acid is sourced from PubChem (CID 10582029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).