ethane;1-(5-hydroxy-4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate

C28H47NO8S — CID 145118434

About ethane;1-(5-hydroxy-4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate

ethane;1-(5-hydroxy-4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 145118434) has the molecular formula C28H47NO8S and a molecular weight of 557.75 g/mol. Its IUPAC name is ethane;1-(5-hydroxy-4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: ethane;1-(5-hydroxy-4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
• PubChem CID: 145118434
• Molecular Formula: C28H47NO8S
• Molecular Weight: 557.75 g/mol
• Exact Mass: 557.30
• IUPAC Name: ethane;1-(5-hydroxy-4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
• SMILES: CC.COC1C(O)CCC2CC(C(C)OC(=O)C3CCCCN3C(=O)C(=O)C3(O)OC(S)CCC3C)CC21
• InChI: InChI=1S/C26H41NO8S.C2H6/c1-14-7-10-21(36)35-26(14,32)23(29)24(30)27-11-5-4-6-19(27)25(31)34-15(2)17-12-16-8-9-20(28)22(33-3)18(16)13-17;1-2/h14-22,28,32,36H,4-13H2,1-3H3;1-2H3
• InChIKey: HWXPNLXKPMZSQF-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 122.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.75
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;1-(5-hydroxy-4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

The IUPAC name of ethane;1-(5-hydroxy-4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (CID 145118434) is ethane;1-(5-hydroxy-4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.

What is the SMILES notation for ethane;1-(5-hydroxy-4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

The canonical SMILES for ethane;1-(5-hydroxy-4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is CC.COC1C(O)CCC2CC(C(C)OC(=O)C3CCCCN3C(=O)C(=O)C3(O)OC(S)CCC3C)CC21.

What is the InChIKey of ethane;1-(5-hydroxy-4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

The InChIKey is HWXPNLXKPMZSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO8S.C2H6/c1-14-7-10-21(36)35-26(14,32)23(29)24(30)27-11-5-4-6-19(27)25(31)34-15(2)17-12-16-8-9-20(28)22(33-3)18(16)13-17;1-2/h14-22,28,32,36H,4-13H2,1-3H3;1-2H3.

What are the key properties of ethane;1-(5-hydroxy-4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

ethane;1-(5-hydroxy-4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 557.75 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-(5-hydroxy-4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 145118434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).