2-methylpropane;N-[(6Z)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

C26H46N2O6S — CID 169247082

About 2-methylpropane;N-[(6Z)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

2-methylpropane;N-[(6Z)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 169247082) has the molecular formula C26H46N2O6S and a molecular weight of 514.73 g/mol. Its IUPAC name is 2-methylpropane;N-[(6Z)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

• Compound Name: 2-methylpropane;N-[(6Z)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
• PubChem CID: 169247082
• Molecular Formula: C26H46N2O6S
• Molecular Weight: 514.73 g/mol
• Exact Mass: 514.31
• IUPAC Name: 2-methylpropane;N-[(6Z)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
• SMILES: CC(C)C.CC1/C=C\CCCSC2OC(C(O)C(O)C2O)C1NC(=O)C1NCC2CCCCOC21
• InChI: InChI=1S/C22H36N2O6S.C4H10/c1-12-7-3-2-6-10-31-22-18(27)16(25)17(26)20(30-22)14(12)24-21(28)15-19-13(11-23-15)8-4-5-9-29-19;1-4(2)3/h3,7,12-20,22-23,25-27H,2,4-6,8-11H2,1H3,(H,24,28);4H,1-3H3/b7-3-
• InChIKey: CHCXBOPGRHLMIP-WYLUAFJRSA-N
• XLogP: 1.82
• TPSA: 120.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.73
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropane;N-[(6Z)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?

The IUPAC name of 2-methylpropane;N-[(6Z)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 169247082) is 2-methylpropane;N-[(6Z)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

What is the SMILES notation for 2-methylpropane;N-[(6Z)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?

The canonical SMILES for 2-methylpropane;N-[(6Z)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is CC(C)C.CC1/C=C\CCCSC2OC(C(O)C(O)C2O)C1NC(=O)C1NCC2CCCCOC21.

What is the InChIKey of 2-methylpropane;N-[(6Z)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?

The InChIKey is CHCXBOPGRHLMIP-WYLUAFJRSA-N. The full InChI is InChI=1S/C22H36N2O6S.C4H10/c1-12-7-3-2-6-10-31-22-18(27)16(25)17(26)20(30-22)14(12)24-21(28)15-19-13(11-23-15)8-4-5-9-29-19;1-4(2)3/h3,7,12-20,22-23,25-27H,2,4-6,8-11H2,1H3,(H,24,28);4H,1-3H3/b7-3-;.

What are the key properties of 2-methylpropane;N-[(6Z)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?

2-methylpropane;N-[(6Z)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 514.73 g/mol, XLogP of 1.82, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropane;N-[(6Z)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 169247082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).