5-acetamido-2-[2-[6-[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxynonadec-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

C69H126N2O21 — CID 138238411

About 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxynonadec-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)-heptacos-12-enoyl]amino]-3-hydroxynonadec-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 138238411) has the molecular formula C69H126N2O21 and a molecular weight of 1319.76 g/mol. Its IUPAC name is 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxynonadec-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)-heptacos-12-enoyl]amino]-3-hydroxynonadec-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: 138238411
• Molecular Formula: C69H126N2O21
• Molecular Weight: 1319.76 g/mol
• Exact Mass: 1318.89
• IUPAC Name: 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxynonadec-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: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCC(=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/CCCCCCCCCCCCCC
• InChI: InChI=1S/C69H126N2O21/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-56(79)71-50(51(76)42-40-38-36-34-32-30-19-17-15-13-11-9-7-5-2)48-87-66-61(83)60(82)63(55(47-74)89-66)90-67-62(84)65(59(81)54(46-73)88-67)92-69(68(85)86)44-52(77)57(70-49(3)75)64(91-69)58(80)53(78)45-72/h25-26,40,42,50-55,57-67,72-74,76-78,80-84H,4-24,27-39,41,43-48H2,1-3H3,(H,70,75)(H,71,79)(H,85,86)/b26-25-,42-40+
• InChIKey: PQPYITNLFRXETD-ZTXQUSPOSA-N
• XLogP: 6.84
• TPSA: 373.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 54
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1319.76
LogP ≤ 5	6.84
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)-heptacos-12-enoyl]amino]-3-hydroxynonadec-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)-heptacos-12-enoyl]amino]-3-hydroxynonadec-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 138238411) is 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxynonadec-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)-heptacos-12-enoyl]amino]-3-hydroxynonadec-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)-heptacos-12-enoyl]amino]-3-hydroxynonadec-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 CCCCCCCCCCCCCC/C=C\CCCCCCCCCCC(=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/CCCCCCCCCCCCCC.

What is the InChIKey of 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxynonadec-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 PQPYITNLFRXETD-ZTXQUSPOSA-N. The full InChI is InChI=1S/C69H126N2O21/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-56(79)71-50(51(76)42-40-38-36-34-32-30-19-17-15-13-11-9-7-5-2)48-87-66-61(83)60(82)63(55(47-74)89-66)90-67-62(84)65(59(81)54(46-73)88-67)92-69(68(85)86)44-52(77)57(70-49(3)75)64(91-69)58(80)53(78)45-72/h25-26,40,42,50-55,57-67,72-74,76-78,80-84H,4-24,27-39,41,43-48H2,1-3H3,(H,70,75)(H,71,79)(H,85,86)/b26-25-,42-40+.

What are the key properties of 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxynonadec-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)-heptacos-12-enoyl]amino]-3-hydroxynonadec-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 1319.76 g/mol, XLogP of 6.84, 54 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)-heptacos-12-enoyl]amino]-3-hydroxynonadec-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 138238411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).