(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;methane

C81H141N5O31 — CID 162252153

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

(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;methane (PubChem CID 162252153) has the molecular formula C81H141N5O31 and a molecular weight of 1681.02 g/mol. Its IUPAC name is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;methane.

Molecular Properties

• Compound Name: (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;methane
• PubChem CID: 162252153
• Molecular Formula: C81H141N5O31
• Molecular Weight: 1681.02 g/mol
• Exact Mass: 1679.96
• IUPAC Name: (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;methane
• SMILES: C.CCC1CC(C(=O)CCCNC(=O)CCOC)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)N(C)C)C2NC(C)=O)[C@@H]1OC1O[C@@H](C)[C@H](O)C(O)[C@@H]1O.CCC1CC(C(=O)CCCNC(=O)CCOC)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]1OC1O[C@@H](C)[C@H](O)C(O)[C@@H]1O
• InChI: InChI=1S/C41H71N3O15.C39H66N2O16.CH4/c1-7-25-19-26(27(47)14-11-16-42-31(48)15-17-54-6)20-28(37(25)59-41-36(52)35(51)33(49)22(2)55-41)57-40-32(43-23(3)46)38(34(50)30(21-45)58-40)56-29(39(53)44(4)5)18-24-12-9-8-10-13-24;1-5-23-17-24(25(44)12-9-14-40-29(45)13-15-52-4)18-26(35(23)57-39-34(49)33(48)31(46)20(2)53-39)55-38-30(41-21(3)43)36(32(47)28(19-42)56-38)54-27(37(50)51)16-22-10-7-6-8-11-22;/h22,24-26,28-30,32-38,40-41,45,49-52H,7-21H2,1-6H3,(H,42,48)(H,43,46);20,22-24,26-28,30-36,38-39,42,46-49H,5-19H2,1-4H3,(H,40,45)(H,41,43)(H,50,51);1H4/t22-,25?,26?,28+,29-,30-,32?,33-,34-,35?,36-,37+,38?,40+,41?;20-,23?,24?,26+,27-,28-,30?,31-,32-,33?,34-,35+,36?,38+,39?;/m00./s1
• InChIKey: ZYCWPPPCYRECHB-YBMFOIETSA-N
• XLogP: 0.47
• TPSA: 521.21 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 40
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1681.02
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

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,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;methane?

The IUPAC name of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;methane (CID 162252153) is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;methane.

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

The canonical SMILES for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;methane is C.CCC1CC(C(=O)CCCNC(=O)CCOC)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)N(C)C)C2NC(C)=O)[C@@H]1OC1O[C@@H](C)[C@H](O)C(O)[C@@H]1O.CCC1CC(C(=O)CCCNC(=O)CCOC)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]1OC1O[C@@H](C)[C@H](O)C(O)[C@@H]1O.

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

The InChIKey is ZYCWPPPCYRECHB-YBMFOIETSA-N. The full InChI is InChI=1S/C41H71N3O15.C39H66N2O16.CH4/c1-7-25-19-26(27(47)14-11-16-42-31(48)15-17-54-6)20-28(37(25)59-41-36(52)35(51)33(49)22(2)55-41)57-40-32(43-23(3)46)38(34(50)30(21-45)58-40)56-29(39(53)44(4)5)18-24-12-9-8-10-13-24;1-5-23-17-24(25(44)12-9-14-40-29(45)13-15-52-4)18-26(35(23)57-39-34(49)33(48)31(46)20(2)53-39)55-38-30(41-21(3)43)36(32(47)28(19-42)56-38)54-27(37(50)51)16-22-10-7-6-8-11-22;/h22,24-26,28-30,32-38,40-41,45,49-52H,7-21H2,1-6H3,(H,42,48)(H,43,46);20,22-24,26-28,30-36,38-39,42,46-49H,5-19H2,1-4H3,(H,40,45)(H,41,43)(H,50,51);1H4/t22-,25?,26?,28+,29-,30-,32?,33-,34-,35?,36-,37+,38?,40+,41?;20-,23?,24?,26+,27-,28-,30?,31-,32-,33?,34-,35+,36?,38+,39?;/m00./s1.

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

(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;methane has a molecular weight of 1681.02 g/mol, XLogP of 0.47, 40 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexyl-N,N-dimethylpropanamide;(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-(3-methoxypropanoylamino)butanoyl]-2-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;methane is sourced from PubChem (CID 162252153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).