5-acetamido-2-[2-[6-[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxydocos-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C61H110N2O21 — CID 138312905

About 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxydocos-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

5-acetamido-2-[2-[6-[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxydocos-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 138312905) has the molecular formula C61H110N2O21 and a molecular weight of 1207.54 g/mol. Its IUPAC name is 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxydocos-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxydocos-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 138312905
• Molecular Formula: C61H110N2O21
• Molecular Weight: 1207.54 g/mol
• Exact Mass: 1206.76
• IUPAC Name: 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxydocos-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: CCCCCCCC/C=C\CCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H110N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-34-43(68)42(63-48(71)35-33-31-29-27-25-22-17-15-13-11-9-7-5-2)40-79-58-53(75)52(74)55(47(39-66)81-58)82-59-54(76)57(51(73)46(38-65)80-59)84-61(60(77)78)36-44(69)49(62-41(3)67)56(83-61)50(72)45(70)37-64/h22,25,32,34,42-47,49-59,64-66,68-70,72-76H,4-21,23-24,26-31,33,35-40H2,1-3H3,(H,62,67)(H,63,71)(H,77,78)/b25-22-,34-32+
• InChIKey: ZHKZCVONDHWFDC-DIKMVPGESA-N
• XLogP: 3.72
• TPSA: 373.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 46
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.54
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxydocos-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxydocos-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 138312905) is 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxydocos-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxydocos-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxydocos-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CCCCCCCC/C=C\CCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCC.

What is the InChIKey of 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxydocos-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is ZHKZCVONDHWFDC-DIKMVPGESA-N. The full InChI is InChI=1S/C61H110N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-34-43(68)42(63-48(71)35-33-31-29-27-25-22-17-15-13-11-9-7-5-2)40-79-58-53(75)52(74)55(47(39-66)81-58)82-59-54(76)57(51(73)46(38-65)80-59)84-61(60(77)78)36-44(69)49(62-41(3)67)56(83-61)50(72)45(70)37-64/h22,25,32,34,42-47,49-59,64-66,68-70,72-76H,4-21,23-24,26-31,33,35-40H2,1-3H3,(H,62,67)(H,63,71)(H,77,78)/b25-22-,34-32+.

What are the key properties of 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxydocos-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

5-acetamido-2-[2-[6-[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxydocos-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 1207.54 g/mol, XLogP of 3.72, 46 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxydocos-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 138312905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).