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

C42H58F2N2O5 — CID 139492269

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

[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate (PubChem CID 139492269) has the molecular formula C42H58F2N2O5 and a molecular weight of 708.93 g/mol. Its IUPAC name is [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate.

Molecular Properties

• Compound Name: [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate
• PubChem CID: 139492269
• Molecular Formula: C42H58F2N2O5
• Molecular Weight: 708.93 g/mol
• Exact Mass: 708.43
• IUPAC Name: [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate
• SMILES: C[C@@]12CCCCC[C@@H](Cc3c(F)cc(OC(=O)CCCCOCCCCC(=O)Oc4cc(F)c5c(c4)[C@@]4(C)CCCCC[C@@H](C5)[C@@H]4N)cc31)[C@@H]2N
• InChI: InChI=1S/C42H58F2N2O5/c1-41-17-9-3-5-13-27(39(41)45)21-31-33(41)23-29(25-35(31)43)50-37(47)15-7-11-19-49-20-12-8-16-38(48)51-30-24-34-32(36(44)26-30)22-28-14-6-4-10-18-42(34,2)40(28)46/h23-28,39-40H,3-22,45-46H2,1-2H3/t27-,28-,39-,40-,41+,42+/m0/s1
• InChIKey: ZSCIWQVLYODMGM-WSFKDPFASA-N
• XLogP: 8.28
• TPSA: 113.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.93
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate (CID 139492269) is [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-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)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate?

The canonical SMILES for [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate is C[C@@]12CCCCC[C@@H](Cc3c(F)cc(OC(=O)CCCCOCCCCC(=O)Oc4cc(F)c5c(c4)[C@@]4(C)CCCCC[C@@H](C5)[C@@H]4N)cc31)[C@@H]2N.

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

The InChIKey is ZSCIWQVLYODMGM-WSFKDPFASA-N. The full InChI is InChI=1S/C42H58F2N2O5/c1-41-17-9-3-5-13-27(39(41)45)21-31-33(41)23-29(25-35(31)43)50-37(47)15-7-11-19-49-20-12-8-16-38(48)51-30-24-34-32(36(44)26-30)22-28-14-6-4-10-18-42(34,2)40(28)46/h23-28,39-40H,3-22,45-46H2,1-2H3/t27-,28-,39-,40-,41+,42+/m0/s1.

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

[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate has a molecular weight of 708.93 g/mol, XLogP of 8.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate is sourced from PubChem (CID 139492269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).