5-acetamido-2-[2-[4,5-dihydroxy-6-[3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]triacontoxy]-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

C73H136N2O21 — CID 138317930

About 5-acetamido-2-[2-[4,5-dihydroxy-6-[3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]triacontoxy]-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-[4,5-dihydroxy-6-[3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]triacontoxy]-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 138317930) has the molecular formula C73H136N2O21 and a molecular weight of 1377.88 g/mol. Its IUPAC name is 5-acetamido-2-[2-[4,5-dihydroxy-6-[3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]triacontoxy]-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-[4,5-dihydroxy-6-[3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]triacontoxy]-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: 138317930
• Molecular Formula: C73H136N2O21
• Molecular Weight: 1377.88 g/mol
• Exact Mass: 1376.96
• IUPAC Name: 5-acetamido-2-[2-[4,5-dihydroxy-6-[3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]triacontoxy]-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\CCCCCCCCCC(=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)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H136N2O21/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-44-46-55(80)54(75-60(83)47-45-43-41-39-37-35-33-30-21-19-17-15-13-11-9-7-5-2)52-91-70-65(87)64(86)67(59(51-78)93-70)94-71-66(88)69(63(85)58(50-77)92-71)96-73(72(89)90)48-56(81)61(74-53(3)79)68(95-73)62(84)57(82)49-76/h19,21,54-59,61-71,76-78,80-82,84-88H,4-18,20,22-52H2,1-3H3,(H,74,79)(H,75,83)(H,89,90)/b21-19-
• InChIKey: ZWUFQNITNLJHOS-VZCXRCSSSA-N
• XLogP: 8.63
• TPSA: 373.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 59
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1377.88
LogP ≤ 5	8.63
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-[4,5-dihydroxy-6-[3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]triacontoxy]-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-[4,5-dihydroxy-6-[3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]triacontoxy]-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 138317930) is 5-acetamido-2-[2-[4,5-dihydroxy-6-[3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]triacontoxy]-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-[4,5-dihydroxy-6-[3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]triacontoxy]-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-[4,5-dihydroxy-6-[3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]triacontoxy]-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\CCCCCCCCCC(=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)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 5-acetamido-2-[2-[4,5-dihydroxy-6-[3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]triacontoxy]-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 ZWUFQNITNLJHOS-VZCXRCSSSA-N. The full InChI is InChI=1S/C73H136N2O21/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-44-46-55(80)54(75-60(83)47-45-43-41-39-37-35-33-30-21-19-17-15-13-11-9-7-5-2)52-91-70-65(87)64(86)67(59(51-78)93-70)94-71-66(88)69(63(85)58(50-77)92-71)96-73(72(89)90)48-56(81)61(74-53(3)79)68(95-73)62(84)57(82)49-76/h19,21,54-59,61-71,76-78,80-82,84-88H,4-18,20,22-52H2,1-3H3,(H,74,79)(H,75,83)(H,89,90)/b21-19-.

What are the key properties of 5-acetamido-2-[2-[4,5-dihydroxy-6-[3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]triacontoxy]-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-[4,5-dihydroxy-6-[3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]triacontoxy]-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 1377.88 g/mol, XLogP of 8.63, 59 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-2-[2-[4,5-dihydroxy-6-[3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]triacontoxy]-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 138317930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).