5-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]amino]-5-oxopentanoic acid

C40H66N2O17 — CID 163732919

About 5-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]amino]-5-oxopentanoic acid

5-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]amino]-5-oxopentanoic acid (PubChem CID 163732919) has the molecular formula C40H66N2O17 and a molecular weight of 846.96 g/mol. Its IUPAC name is 5-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]amino]-5-oxopentanoic acid
• PubChem CID: 163732919
• Molecular Formula: C40H66N2O17
• Molecular Weight: 846.96 g/mol
• Exact Mass: 846.44
• IUPAC Name: 5-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]amino]-5-oxopentanoic acid
• SMILES: CCC1CC(C(=O)CCCNC(=O)CCCC(=O)O)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)[C@@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C40H66N2O17/c1-4-23-17-24(25(45)12-9-15-41-29(46)13-8-14-30(47)48)18-26(36(23)59-40-35(52)34(51)32(49)20(2)55-40)57-39-31(42-21(3)44)37(33(50)28(19-43)58-39)56-27(38(53)54)16-22-10-6-5-7-11-22/h20,22-24,26-28,31-37,39-40,43,49-52H,4-19H2,1-3H3,(H,41,46)(H,42,44)(H,47,48)(H,53,54)/t20?,23?,24?,26-,27+,28+,31?,32-,33+,34+,35?,36-,37?,39-,40+/m1/s1
• InChIKey: FEPURJMBDJXNJV-QVKRKRBZSA-N
• XLogP: 0.13
• TPSA: 297.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.96
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]amino]-5-oxopentanoic acid (CID 163732919) is 5-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]amino]-5-oxopentanoic acid is CCC1CC(C(=O)CCCNC(=O)CCCC(=O)O)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)[C@@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O.

What is the InChIKey of 5-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]amino]-5-oxopentanoic acid?

The InChIKey is FEPURJMBDJXNJV-QVKRKRBZSA-N. The full InChI is InChI=1S/C40H66N2O17/c1-4-23-17-24(25(45)12-9-15-41-29(46)13-8-14-30(47)48)18-26(36(23)59-40-35(52)34(51)32(49)20(2)55-40)57-39-31(42-21(3)44)37(33(50)28(19-43)58-39)56-27(38(53)54)16-22-10-6-5-7-11-22/h20,22-24,26-28,31-37,39-40,43,49-52H,4-19H2,1-3H3,(H,41,46)(H,42,44)(H,47,48)(H,53,54)/t20?,23?,24?,26-,27+,28+,31?,32-,33+,34+,35?,36-,37?,39-,40+/m1/s1.

What are the key properties of 5-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]amino]-5-oxopentanoic acid?

5-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]amino]-5-oxopentanoic acid has a molecular weight of 846.96 g/mol, XLogP of 0.13, 21 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(1S)-1-carboxy-2-cyclohexylethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 163732919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).