1-[(1R,11S,13R)-1-ethyl-13-hydroxy-13-(2,2,2-trifluoroethoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[(1'R,2R,11'S)-1'-ethylspiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone

C54H65F3N2O5 — CID 157352492

About 1-[(1R,11S,13R)-1-ethyl-13-hydroxy-13-(2,2,2-trifluoroethoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[(1'R,2R,11'S)-1'-ethylspiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone

1-[(1R,11S,13R)-1-ethyl-13-hydroxy-13-(2,2,2-trifluoroethoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[(1'R,2R,11'S)-1'-ethylspiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone (PubChem CID 157352492) has the molecular formula C54H65F3N2O5 and a molecular weight of 879.12 g/mol. Its IUPAC name is 1-[(1R,11S,13R)-1-ethyl-13-hydroxy-13-(2,2,2-trifluoroethoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[(1'R,2R,11'S)-1'-ethylspiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 1-[(1R,11S,13R)-1-ethyl-13-hydroxy-13-(2,2,2-trifluoroethoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[(1'R,2R,11'S)-1'-ethylspiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone
• PubChem CID: 157352492
• Molecular Formula: C54H65F3N2O5
• Molecular Weight: 879.12 g/mol
• Exact Mass: 878.48
• IUPAC Name: 1-[(1R,11S,13R)-1-ethyl-13-hydroxy-13-(2,2,2-trifluoroethoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[(1'R,2R,11'S)-1'-ethylspiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone
• SMILES: CC[C@@]12CC[C@](O)(COCC(F)(F)F)C[C@@H]1CCCc1cc(C(=O)Cc3cccnc3C)ccc12.CC[C@@]12CC[C@]3(CO3)C[C@@H]1CCCc1cc(C(=O)Cc3cccnc3C)ccc12
• InChI: InChI=1S/C28H34F3NO3.C26H31NO2/c1-3-27-12-11-26(34,17-35-18-28(29,30)31)16-23(27)8-4-6-21-14-22(9-10-24(21)27)25(33)15-20-7-5-13-32-19(20)2;1-3-26-12-11-25(17-29-25)16-22(26)8-4-6-20-14-21(9-10-23(20)26)24(28)15-19-7-5-13-27-18(19)2/h5,7,9-10,13-14,23,34H,3-4,6,8,11-12,15-18H2,1-2H3;5,7,9-10,13-14,22H,3-4,6,8,11-12,15-17H2,1-2H3/t23-,26+,27+;22-,25+,26+/m00/s1
• InChIKey: BHRUWHVNHYYUOA-WOKSVUSSSA-N
• XLogP: 11.28
• TPSA: 101.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.12
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,11S,13R)-1-ethyl-13-hydroxy-13-(2,2,2-trifluoroethoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[(1'R,2R,11'S)-1'-ethylspiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone?

The IUPAC name of 1-[(1R,11S,13R)-1-ethyl-13-hydroxy-13-(2,2,2-trifluoroethoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[(1'R,2R,11'S)-1'-ethylspiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone (CID 157352492) is 1-[(1R,11S,13R)-1-ethyl-13-hydroxy-13-(2,2,2-trifluoroethoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[(1'R,2R,11'S)-1'-ethylspiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone.

What is the SMILES notation for 1-[(1R,11S,13R)-1-ethyl-13-hydroxy-13-(2,2,2-trifluoroethoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[(1'R,2R,11'S)-1'-ethylspiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone?

The canonical SMILES for 1-[(1R,11S,13R)-1-ethyl-13-hydroxy-13-(2,2,2-trifluoroethoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[(1'R,2R,11'S)-1'-ethylspiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone is CC[C@@]12CC[C@](O)(COCC(F)(F)F)C[C@@H]1CCCc1cc(C(=O)Cc3cccnc3C)ccc12.CC[C@@]12CC[C@]3(CO3)C[C@@H]1CCCc1cc(C(=O)Cc3cccnc3C)ccc12.

What is the InChIKey of 1-[(1R,11S,13R)-1-ethyl-13-hydroxy-13-(2,2,2-trifluoroethoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[(1'R,2R,11'S)-1'-ethylspiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone?

The InChIKey is BHRUWHVNHYYUOA-WOKSVUSSSA-N. The full InChI is InChI=1S/C28H34F3NO3.C26H31NO2/c1-3-27-12-11-26(34,17-35-18-28(29,30)31)16-23(27)8-4-6-21-14-22(9-10-24(21)27)25(33)15-20-7-5-13-32-19(20)2;1-3-26-12-11-25(17-29-25)16-22(26)8-4-6-20-14-21(9-10-23(20)26)24(28)15-19-7-5-13-27-18(19)2/h5,7,9-10,13-14,23,34H,3-4,6,8,11-12,15-18H2,1-2H3;5,7,9-10,13-14,22H,3-4,6,8,11-12,15-17H2,1-2H3/t23-,26+,27+;22-,25+,26+/m00/s1.

What are the key properties of 1-[(1R,11S,13R)-1-ethyl-13-hydroxy-13-(2,2,2-trifluoroethoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[(1'R,2R,11'S)-1'-ethylspiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone?

1-[(1R,11S,13R)-1-ethyl-13-hydroxy-13-(2,2,2-trifluoroethoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[(1'R,2R,11'S)-1'-ethylspiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone has a molecular weight of 879.12 g/mol, XLogP of 11.28, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,11S,13R)-1-ethyl-13-hydroxy-13-(2,2,2-trifluoroethoxymethyl)-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;1-[(1'R,2R,11'S)-1'-ethylspiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 157352492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).