2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;methane

C61H106N2O12S2Si2 — CID 157231065

About 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;methane

2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;methane (PubChem CID 157231065) has the molecular formula C61H106N2O12S2Si2 and a molecular weight of 1179.83 g/mol. Its IUPAC name is 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;methane.

Molecular Properties

• Compound Name: 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;methane
• PubChem CID: 157231065
• Molecular Formula: C61H106N2O12S2Si2
• Molecular Weight: 1179.83 g/mol
• Exact Mass: 1178.67
• IUPAC Name: 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;methane
• SMILES: C.CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)NS(C)(=O)=O)c3C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)NS(C)(=O)=O)c3C[C@H]2C[C@H]1O
• InChI: InChI=1S/C36H65NO6SSi2.C24H37NO6S.CH4/c1-13-14-15-18-28(42-45(9,10)35(2,3)4)20-21-29-30-22-26-17-16-19-32(41-25-34(38)37-44(8,39)40)31(26)23-27(30)24-33(29)43-46(11,12)36(5,6)7;1-3-4-5-8-18(26)10-11-19-20-12-16-7-6-9-23(21(16)13-17(20)14-22(19)27)31-15-24(28)25-32(2,29)30;/h16-17,19,27-30,33H,13-15,18,20-25H2,1-12H3,(H,37,38);6-7,9,17-20,22,26-27H,3-5,8,10-15H2,1-2H3,(H,25,28);1H4/t27-,28-,29+,30-,33+;17-,18-,19+,20-,22+;/m00./s1
• InChIKey: AUCJWKLDIVSLBO-MSIOFHLASA-N
• XLogP: 11.84
• TPSA: 203.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.83
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;methane?

The IUPAC name of 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;methane (CID 157231065) is 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;methane.

What is the SMILES notation for 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;methane?

The canonical SMILES for 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;methane is C.CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)NS(C)(=O)=O)c3C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)NS(C)(=O)=O)c3C[C@H]2C[C@H]1O.

What is the InChIKey of 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;methane?

The InChIKey is AUCJWKLDIVSLBO-MSIOFHLASA-N. The full InChI is InChI=1S/C36H65NO6SSi2.C24H37NO6S.CH4/c1-13-14-15-18-28(42-45(9,10)35(2,3)4)20-21-29-30-22-26-17-16-19-32(41-25-34(38)37-44(8,39)40)31(26)23-27(30)24-33(29)43-46(11,12)36(5,6)7;1-3-4-5-8-18(26)10-11-19-20-12-16-7-6-9-23(21(16)13-17(20)14-22(19)27)31-15-24(28)25-32(2,29)30;/h16-17,19,27-30,33H,13-15,18,20-25H2,1-12H3,(H,37,38);6-7,9,17-20,22,26-27H,3-5,8,10-15H2,1-2H3,(H,25,28);1H4/t27-,28-,29+,30-,33+;17-,18-,19+,20-,22+;/m00./s1.

What are the key properties of 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;methane?

2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;methane has a molecular weight of 1179.83 g/mol, XLogP of 11.84, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;methane is sourced from PubChem (CID 157231065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).