5-acetamido-2-[2-[6-[(E)-2-[[(Z)-henicos-9-enoyl]amino]-3-hydroxyhenicos-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

C65H118N2O21 — CID 138209177

About 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-henicos-9-enoyl]amino]-3-hydroxyhenicos-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)-henicos-9-enoyl]amino]-3-hydroxyhenicos-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 138209177) has the molecular formula C65H118N2O21 and a molecular weight of 1263.65 g/mol. Its IUPAC name is 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-henicos-9-enoyl]amino]-3-hydroxyhenicos-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)-henicos-9-enoyl]amino]-3-hydroxyhenicos-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: 138209177
• Molecular Formula: C65H118N2O21
• Molecular Weight: 1263.65 g/mol
• Exact Mass: 1262.82
• IUPAC Name: 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-henicos-9-enoyl]amino]-3-hydroxyhenicos-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: CCCCCCCCCCC/C=C\CCCCCCCC(=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/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H118N2O21/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-52(75)67-46(47(72)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2)44-83-62-57(79)56(78)59(51(43-70)85-62)86-63-58(80)61(55(77)50(42-69)84-63)88-65(64(81)82)40-48(73)53(66-45(3)71)60(87-65)54(76)49(74)41-68/h23,25,36,38,46-51,53-63,68-70,72-74,76-80H,4-22,24,26-35,37,39-44H2,1-3H3,(H,66,71)(H,67,75)(H,81,82)/b25-23-,38-36+
• InChIKey: MDSDXFKQLAVLQI-BHIQTTALSA-N
• XLogP: 5.28
• TPSA: 373.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 50
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1263.65
LogP ≤ 5	5.28
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)-henicos-9-enoyl]amino]-3-hydroxyhenicos-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)-henicos-9-enoyl]amino]-3-hydroxyhenicos-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 138209177) is 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-henicos-9-enoyl]amino]-3-hydroxyhenicos-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)-henicos-9-enoyl]amino]-3-hydroxyhenicos-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)-henicos-9-enoyl]amino]-3-hydroxyhenicos-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 CCCCCCCCCCC/C=C\CCCCCCCC(=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/CCCCCCCCCCCCCCCC.

What is the InChIKey of 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-henicos-9-enoyl]amino]-3-hydroxyhenicos-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 MDSDXFKQLAVLQI-BHIQTTALSA-N. The full InChI is InChI=1S/C65H118N2O21/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-52(75)67-46(47(72)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2)44-83-62-57(79)56(78)59(51(43-70)85-62)86-63-58(80)61(55(77)50(42-69)84-63)88-65(64(81)82)40-48(73)53(66-45(3)71)60(87-65)54(76)49(74)41-68/h23,25,36,38,46-51,53-63,68-70,72-74,76-80H,4-22,24,26-35,37,39-44H2,1-3H3,(H,66,71)(H,67,75)(H,81,82)/b25-23-,38-36+.

What are the key properties of 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-henicos-9-enoyl]amino]-3-hydroxyhenicos-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)-henicos-9-enoyl]amino]-3-hydroxyhenicos-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 1263.65 g/mol, XLogP of 5.28, 50 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)-henicos-9-enoyl]amino]-3-hydroxyhenicos-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 138209177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).