[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2R)-2,5-dimethyl-4-oxohexanoyl]amino]phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen sulfate;(2R)-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2,5-dimethyl-4-oxohexanamide;methane

C87H106N2O19S — CID 158044589

About [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2R)-2,5-dimethyl-4-oxohexanoyl]amino]phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen sulfate;(2R)-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2,5-dimethyl-4-oxohexanamide;methane

[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2R)-2,5-dimethyl-4-oxohexanoyl]amino]phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen sulfate;(2R)-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2,5-dimethyl-4-oxohexanamide;methane (PubChem CID 158044589) has the molecular formula C87H106N2O19S and a molecular weight of 1515.87 g/mol. Its IUPAC name is [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2R)-2,5-dimethyl-4-oxohexanoyl]amino]phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen sulfate;(2R)-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2,5-dimethyl-4-oxohexanamide;methane.

Molecular Properties

• Compound Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2R)-2,5-dimethyl-4-oxohexanoyl]amino]phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen sulfate;(2R)-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2,5-dimethyl-4-oxohexanamide;methane
• PubChem CID: 158044589
• Molecular Formula: C87H106N2O19S
• Molecular Weight: 1515.87 g/mol
• Exact Mass: 1514.71
• IUPAC Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2R)-2,5-dimethyl-4-oxohexanoyl]amino]phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen sulfate;(2R)-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2,5-dimethyl-4-oxohexanamide;methane
• SMILES: C.CC(C)C(=O)C[C@@H](C)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1.CC(C)C(=O)C[C@@H](C)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)COS(=O)(=O)O)O3)cc2)c1
• InChI: InChI=1S/C43H51NO11S.C43H51NO8.CH4/c1-24(2)34(46)17-25(3)39(49)44-30-8-6-7-27(19-30)18-26-9-11-28(12-10-26)40-54-37-21-33-32-14-13-29-20-31(45)15-16-41(29,4)38(32)35(47)22-42(33,5)43(37,55-40)36(48)23-53-56(50,51)52;1-24(2)34(47)17-25(3)39(50)44-30-8-6-7-27(19-30)18-26-9-11-28(12-10-26)40-51-37-21-33-32-14-13-29-20-31(46)15-16-41(29,4)38(32)35(48)22-42(33,5)43(37,52-40)36(49)23-45;/h6-12,15-16,19-20,24-25,32-33,35,37-38,40,47H,13-14,17-18,21-23H2,1-5H3,(H,44,49)(H,50,51,52);6-12,15-16,19-20,24-25,32-33,35,37-38,40,45,48H,13-14,17-18,21-23H2,1-5H3,(H,44,50);1H4/t2*25-,32+,33+,35+,37-,38-,40-,41+,42+,43-;/m11./s1
• InChIKey: FITFOCFJANHKGQ-LEKHMGPHSA-N
• XLogP: 12.60
• TPSA: 321.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1515.87
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2R)-2,5-dimethyl-4-oxohexanoyl]amino]phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen sulfate;(2R)-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2,5-dimethyl-4-oxohexanamide;methane?

The IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2R)-2,5-dimethyl-4-oxohexanoyl]amino]phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen sulfate;(2R)-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2,5-dimethyl-4-oxohexanamide;methane (CID 158044589) is [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2R)-2,5-dimethyl-4-oxohexanoyl]amino]phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen sulfate;(2R)-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2,5-dimethyl-4-oxohexanamide;methane.

What is the SMILES notation for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2R)-2,5-dimethyl-4-oxohexanoyl]amino]phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen sulfate;(2R)-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2,5-dimethyl-4-oxohexanamide;methane?

The canonical SMILES for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2R)-2,5-dimethyl-4-oxohexanoyl]amino]phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen sulfate;(2R)-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2,5-dimethyl-4-oxohexanamide;methane is C.CC(C)C(=O)C[C@@H](C)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1.CC(C)C(=O)C[C@@H](C)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)COS(=O)(=O)O)O3)cc2)c1.

What is the InChIKey of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2R)-2,5-dimethyl-4-oxohexanoyl]amino]phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen sulfate;(2R)-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2,5-dimethyl-4-oxohexanamide;methane?

The InChIKey is FITFOCFJANHKGQ-LEKHMGPHSA-N. The full InChI is InChI=1S/C43H51NO11S.C43H51NO8.CH4/c1-24(2)34(46)17-25(3)39(49)44-30-8-6-7-27(19-30)18-26-9-11-28(12-10-26)40-54-37-21-33-32-14-13-29-20-31(45)15-16-41(29,4)38(32)35(47)22-42(33,5)43(37,55-40)36(48)23-53-56(50,51)52;1-24(2)34(47)17-25(3)39(50)44-30-8-6-7-27(19-30)18-26-9-11-28(12-10-26)40-51-37-21-33-32-14-13-29-20-31(46)15-16-41(29,4)38(32)35(48)22-42(33,5)43(37,52-40)36(49)23-45;/h6-12,15-16,19-20,24-25,32-33,35,37-38,40,47H,13-14,17-18,21-23H2,1-5H3,(H,44,49)(H,50,51,52);6-12,15-16,19-20,24-25,32-33,35,37-38,40,45,48H,13-14,17-18,21-23H2,1-5H3,(H,44,50);1H4/t2*25-,32+,33+,35+,37-,38-,40-,41+,42+,43-;/m11./s1.

What are the key properties of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2R)-2,5-dimethyl-4-oxohexanoyl]amino]phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen sulfate;(2R)-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2,5-dimethyl-4-oxohexanamide;methane?

[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2R)-2,5-dimethyl-4-oxohexanoyl]amino]phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen sulfate;(2R)-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2,5-dimethyl-4-oxohexanamide;methane has a molecular weight of 1515.87 g/mol, XLogP of 12.60, 22 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2R)-2,5-dimethyl-4-oxohexanoyl]amino]phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen sulfate;(2R)-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2,5-dimethyl-4-oxohexanamide;methane is sourced from PubChem (CID 158044589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).