[(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 10-[[(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]undec-10-enoate

C41H56F2N2O3 — CID 146361002

About [(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 10-[[(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]undec-10-enoate

[(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 10-[[(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]undec-10-enoate (PubChem CID 146361002) has the molecular formula C41H56F2N2O3 and a molecular weight of 662.91 g/mol. Its IUPAC name is [(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 10-[[(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]undec-10-enoate.

Molecular Properties

• Compound Name: [(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 10-[[(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]undec-10-enoate
• PubChem CID: 146361002
• Molecular Formula: C41H56F2N2O3
• Molecular Weight: 662.91 g/mol
• Exact Mass: 662.43
• IUPAC Name: [(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 10-[[(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]undec-10-enoate
• SMILES: C=C(CCCCCCCCC(=O)Oc1cc(F)c2c(c1)[C@H]1CCCCC[C@@H](C2)[C@@H]1N)Oc1cc(F)c2c(c1)[C@H]1CCCCC[C@@H](C2)[C@@H]1N
• InChI: InChI=1S/C41H56F2N2O3/c1-26(47-29-22-33-31-17-11-6-9-15-27(40(31)44)20-35(33)37(42)24-29)14-8-4-2-3-5-13-19-39(46)48-30-23-34-32-18-12-7-10-16-28(41(32)45)21-36(34)38(43)25-30/h22-25,27-28,31-32,40-41H,1-21,44-45H2/t27-,28-,31+,32+,40-,41-/m0/s1
• InChIKey: XOQJOWATHOLJHM-HJQAIXDVSA-N
• XLogP: 9.68
• TPSA: 87.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.91
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 10-[[(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]undec-10-enoate?

The IUPAC name of [(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 10-[[(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]undec-10-enoate (CID 146361002) is [(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 10-[[(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]undec-10-enoate.

What is the SMILES notation for [(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 10-[[(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]undec-10-enoate?

The canonical SMILES for [(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 10-[[(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]undec-10-enoate is C=C(CCCCCCCCC(=O)Oc1cc(F)c2c(c1)[C@H]1CCCCC[C@@H](C2)[C@@H]1N)Oc1cc(F)c2c(c1)[C@H]1CCCCC[C@@H](C2)[C@@H]1N.

What is the InChIKey of [(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 10-[[(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]undec-10-enoate?

The InChIKey is XOQJOWATHOLJHM-HJQAIXDVSA-N. The full InChI is InChI=1S/C41H56F2N2O3/c1-26(47-29-22-33-31-17-11-6-9-15-27(40(31)44)20-35(33)37(42)24-29)14-8-4-2-3-5-13-19-39(46)48-30-23-34-32-18-12-7-10-16-28(41(32)45)21-36(34)38(43)25-30/h22-25,27-28,31-32,40-41H,1-21,44-45H2/t27-,28-,31+,32+,40-,41-/m0/s1.

What are the key properties of [(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 10-[[(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]undec-10-enoate?

[(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 10-[[(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]undec-10-enoate has a molecular weight of 662.91 g/mol, XLogP of 9.68, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 10-[[(1R,9S,15S)-15-amino-6-fluoro-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]undec-10-enoate is sourced from PubChem (CID 146361002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).