[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate

C52H74F2N2O9 — CID 139492268

About [(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate

[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate (PubChem CID 139492268) has the molecular formula C52H74F2N2O9 and a molecular weight of 909.16 g/mol. Its IUPAC name is [(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate.

Molecular Properties

• Compound Name: [(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate
• PubChem CID: 139492268
• Molecular Formula: C52H74F2N2O9
• Molecular Weight: 909.16 g/mol
• Exact Mass: 908.54
• IUPAC Name: [(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate
• SMILES: CC(C)(C)OC(=O)N[C@H]1[C@H]2CCCCC[C@]1(C)c1cc(OC(=O)CCCCOCCCCC(=O)Oc3cc(F)c4c(c3)[C@@]3(C)CCCCC[C@@H](C4)[C@@H]3NC(=O)OC(C)(C)C)cc(F)c1C2
• InChI: InChI=1S/C52H74F2N2O9/c1-49(2,3)64-47(59)55-45-33-19-11-9-15-23-51(45,7)39-29-35(31-41(53)37(39)27-33)62-43(57)21-13-17-25-61-26-18-14-22-44(58)63-36-30-40-38(42(54)32-36)28-34-20-12-10-16-24-52(40,8)46(34)56-48(60)65-50(4,5)6/h29-34,45-46H,9-28H2,1-8H3,(H,55,59)(H,56,60)/t33-,34-,45-,46-,51+,52+/m0/s1
• InChIKey: PGJSROULBGBCKK-AWTWKDQLSA-N
• XLogP: 11.41
• TPSA: 138.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.16
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate?

The IUPAC name of [(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate (CID 139492268) is [(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate.

What is the SMILES notation for [(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate?

The canonical SMILES for [(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate is CC(C)(C)OC(=O)N[C@H]1[C@H]2CCCCC[C@]1(C)c1cc(OC(=O)CCCCOCCCCC(=O)Oc3cc(F)c4c(c3)[C@@]3(C)CCCCC[C@@H](C4)[C@@H]3NC(=O)OC(C)(C)C)cc(F)c1C2.

What is the InChIKey of [(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate?

The InChIKey is PGJSROULBGBCKK-AWTWKDQLSA-N. The full InChI is InChI=1S/C52H74F2N2O9/c1-49(2,3)64-47(59)55-45-33-19-11-9-15-23-51(45,7)39-29-35(31-41(53)37(39)27-33)62-43(57)21-13-17-25-61-26-18-14-22-44(58)63-36-30-40-38(42(54)32-36)28-34-20-12-10-16-24-52(40,8)46(34)56-48(60)65-50(4,5)6/h29-34,45-46H,9-28H2,1-8H3,(H,55,59)(H,56,60)/t33-,34-,45-,46-,51+,52+/m0/s1.

What are the key properties of [(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate?

[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate has a molecular weight of 909.16 g/mol, XLogP of 11.41, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate is sourced from PubChem (CID 139492268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).