5-acetamido-2-[2-[6-[2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxypentadecoxy]-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

C54H98N2O21 — CID 138127278

About 5-acetamido-2-[2-[6-[2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxypentadecoxy]-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-[2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxypentadecoxy]-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 138127278) has the molecular formula C54H98N2O21 and a molecular weight of 1111.37 g/mol. Its IUPAC name is 5-acetamido-2-[2-[6-[2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxypentadecoxy]-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-[2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxypentadecoxy]-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: 138127278
• Molecular Formula: C54H98N2O21
• Molecular Weight: 1111.37 g/mol
• Exact Mass: 1110.67
• IUPAC Name: 5-acetamido-2-[2-[6-[2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxypentadecoxy]-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)CCCCCCCCCCCC
• InChI: InChI=1S/C54H98N2O21/c1-4-6-8-10-12-14-16-17-18-20-22-24-26-28-41(64)56-35(36(61)27-25-23-21-19-15-13-11-9-7-5-2)33-72-51-46(68)45(67)48(40(32-59)74-51)75-52-47(69)50(44(66)39(31-58)73-52)77-54(53(70)71)29-37(62)42(55-34(3)60)49(76-54)43(65)38(63)30-57/h17-18,35-40,42-52,57-59,61-63,65-69H,4-16,19-33H2,1-3H3,(H,55,60)(H,56,64)(H,70,71)/b18-17-
• InChIKey: BJTIXHZZMPWJDF-ZCXUNETKSA-N
• XLogP: 1.21
• TPSA: 373.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.37
LogP ≤ 5	1.21
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-[2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxypentadecoxy]-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-[2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxypentadecoxy]-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 138127278) is 5-acetamido-2-[2-[6-[2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxypentadecoxy]-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-[2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxypentadecoxy]-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-[2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxypentadecoxy]-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)CCCCCCCCCCCC.

What is the InChIKey of 5-acetamido-2-[2-[6-[2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxypentadecoxy]-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 BJTIXHZZMPWJDF-ZCXUNETKSA-N. The full InChI is InChI=1S/C54H98N2O21/c1-4-6-8-10-12-14-16-17-18-20-22-24-26-28-41(64)56-35(36(61)27-25-23-21-19-15-13-11-9-7-5-2)33-72-51-46(68)45(67)48(40(32-59)74-51)75-52-47(69)50(44(66)39(31-58)73-52)77-54(53(70)71)29-37(62)42(55-34(3)60)49(76-54)43(65)38(63)30-57/h17-18,35-40,42-52,57-59,61-63,65-69H,4-16,19-33H2,1-3H3,(H,55,60)(H,56,64)(H,70,71)/b18-17-.

What are the key properties of 5-acetamido-2-[2-[6-[2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxypentadecoxy]-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-[2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxypentadecoxy]-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 1111.37 g/mol, XLogP of 1.21, 40 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-[2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxypentadecoxy]-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 138127278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).