(2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-(pent-4-ynylcarbamoyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid

C41H59NO15 — CID 129203754

About (2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-(pent-4-ynylcarbamoyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-(pent-4-ynylcarbamoyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 129203754) has the molecular formula C41H59NO15 and a molecular weight of 805.91 g/mol. Its IUPAC name is (2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-(pent-4-ynylcarbamoyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-(pent-4-ynylcarbamoyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 129203754
• Molecular Formula: C41H59NO15
• Molecular Weight: 805.91 g/mol
• Exact Mass: 805.39
• IUPAC Name: (2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-(pent-4-ynylcarbamoyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: C#CCCCNC(=O)C1CC(C)[C@@H](O[C@@H]2OC(C)[C@@H](O)C(O)C2O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C1
• InChI: InChI=1S/C41H59NO15/c1-4-5-12-17-42-37(48)26-18-22(2)34(57-40-33(47)32(46)30(44)23(3)52-40)27(20-26)54-41-36(56-39(51)25-15-10-7-11-16-25)35(31(45)29(21-43)55-41)53-28(38(49)50)19-24-13-8-6-9-14-24/h1,7,10-11,15-16,22-24,26-36,40-41,43-47H,5-6,8-9,12-14,17-21H2,2-3H3,(H,42,48)(H,49,50)/t22?,23?,26?,27-,28+,29?,30-,31+,32?,33?,34-,35?,36?,40+,41-/m1/s1
• InChIKey: HMZCDLRNTBVXES-RRHLHSNCSA-N
• XLogP: 1.27
• TPSA: 240.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.91
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-(pent-4-ynylcarbamoyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The IUPAC name of (2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-(pent-4-ynylcarbamoyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 129203754) is (2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-(pent-4-ynylcarbamoyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid.

What is the SMILES notation for (2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-(pent-4-ynylcarbamoyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The canonical SMILES for (2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-(pent-4-ynylcarbamoyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid is C#CCCCNC(=O)C1CC(C)[C@@H](O[C@@H]2OC(C)[C@@H](O)C(O)C2O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C1.

What is the InChIKey of (2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-(pent-4-ynylcarbamoyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is HMZCDLRNTBVXES-RRHLHSNCSA-N. The full InChI is InChI=1S/C41H59NO15/c1-4-5-12-17-42-37(48)26-18-22(2)34(57-40-33(47)32(46)30(44)23(3)52-40)27(20-26)54-41-36(56-39(51)25-15-10-7-11-16-25)35(31(45)29(21-43)55-41)53-28(38(49)50)19-24-13-8-6-9-14-24/h1,7,10-11,15-16,22-24,26-36,40-41,43-47H,5-6,8-9,12-14,17-21H2,2-3H3,(H,42,48)(H,49,50)/t22?,23?,26?,27-,28+,29?,30-,31+,32?,33?,34-,35?,36?,40+,41-/m1/s1.

What are the key properties of (2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-(pent-4-ynylcarbamoyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?

(2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-(pent-4-ynylcarbamoyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 805.91 g/mol, XLogP of 1.27, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-(pent-4-ynylcarbamoyl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 129203754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).