(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,3R)-3-ethyl-5-[4-(hexanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C41H70N2O15 — CID 159010330

About (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,3R)-3-ethyl-5-[4-(hexanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,3R)-3-ethyl-5-[4-(hexanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 159010330) has the molecular formula C41H70N2O15 and a molecular weight of 831.01 g/mol. Its IUPAC name is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,3R)-3-ethyl-5-[4-(hexanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,3R)-3-ethyl-5-[4-(hexanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 159010330
• Molecular Formula: C41H70N2O15
• Molecular Weight: 831.01 g/mol
• Exact Mass: 830.48
• IUPAC Name: (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,3R)-3-ethyl-5-[4-(hexanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: CCCCCC(=O)NCCCC(=O)C1C[C@@H](CC)C(O[C@@H]2OC(C)[C@@H](O)[C@H](O)C2O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)C1
• InChI: InChI=1S/C41H70N2O15/c1-5-7-9-16-31(47)42-17-12-15-27(46)26-19-25(6-2)37(58-41-36(51)35(50)33(48)22(3)54-41)28(20-26)56-40-32(43-23(4)45)38(34(49)30(21-44)57-40)55-29(39(52)53)18-24-13-10-8-11-14-24/h22,24-26,28-30,32-38,40-41,44,48-51H,5-21H2,1-4H3,(H,42,47)(H,43,45)(H,52,53)/t22?,25-,26?,28-,29+,30+,32?,33-,34+,35+,36?,37?,38?,40-,41+/m1/s1
• InChIKey: AXNJINRIFJYBKV-QVPCYFDTSA-N
• XLogP: 1.46
• TPSA: 259.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.01
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,3R)-3-ethyl-5-[4-(hexanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 159010330) is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,3R)-3-ethyl-5-[4-(hexanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

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

The canonical SMILES for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,3R)-3-ethyl-5-[4-(hexanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is CCCCCC(=O)NCCCC(=O)C1C[C@@H](CC)C(O[C@@H]2OC(C)[C@@H](O)[C@H](O)C2O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)C1.

What is the InChIKey of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,3R)-3-ethyl-5-[4-(hexanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is AXNJINRIFJYBKV-QVPCYFDTSA-N. The full InChI is InChI=1S/C41H70N2O15/c1-5-7-9-16-31(47)42-17-12-15-27(46)26-19-25(6-2)37(58-41-36(51)35(50)33(48)22(3)54-41)28(20-26)56-40-32(43-23(4)45)38(34(49)30(21-44)57-40)55-29(39(52)53)18-24-13-10-8-11-14-24/h22,24-26,28-30,32-38,40-41,44,48-51H,5-21H2,1-4H3,(H,42,47)(H,43,45)(H,52,53)/t22?,25-,26?,28-,29+,30+,32?,33-,34+,35+,36?,37?,38?,40-,41+/m1/s1.

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

(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,3R)-3-ethyl-5-[4-(hexanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 831.01 g/mol, XLogP of 1.46, 21 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,3R)-3-ethyl-5-[4-(hexanoylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 159010330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).