1-[(1S,2R,13S,14S,16R,18S,20S,21S,23S)-7-[4-fluoro-3-(morpholin-4-ium-4-ylmethyl)phenyl]-23-hydroxy-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone;2,2,2-trifluoroacetate

C39H49F4N3O8 — CID 158285393

About 1-[(1S,2R,13S,14S,16R,18S,20S,21S,23S)-7-[4-fluoro-3-(morpholin-4-ium-4-ylmethyl)phenyl]-23-hydroxy-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone;2,2,2-trifluoroacetate

1-[(1S,2R,13S,14S,16R,18S,20S,21S,23S)-7-[4-fluoro-3-(morpholin-4-ium-4-ylmethyl)phenyl]-23-hydroxy-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone;2,2,2-trifluoroacetate (PubChem CID 158285393) has the molecular formula C39H49F4N3O8 and a molecular weight of 763.83 g/mol. Its IUPAC name is 1-[(1S,2R,13S,14S,16R,18S,20S,21S,23S)-7-[4-fluoro-3-(morpholin-4-ium-4-ylmethyl)phenyl]-23-hydroxy-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 1-[(1S,2R,13S,14S,16R,18S,20S,21S,23S)-7-[4-fluoro-3-(morpholin-4-ium-4-ylmethyl)phenyl]-23-hydroxy-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone;2,2,2-trifluoroacetate
• PubChem CID: 158285393
• Molecular Formula: C39H49F4N3O8
• Molecular Weight: 763.83 g/mol
• Exact Mass: 763.35
• IUPAC Name: 1-[(1S,2R,13S,14S,16R,18S,20S,21S,23S)-7-[4-fluoro-3-(morpholin-4-ium-4-ylmethyl)phenyl]-23-hydroxy-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone;2,2,2-trifluoroacetate
• SMILES: CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccc(F)c(C[NH+]7CCOCC7)c6)C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C37H48FN3O6.C2HF3O2/c1-4-5-33-46-32-16-27-26-8-6-24-15-29-23(17-35(24,2)34(26)30(43)18-36(27,3)37(32,47-33)31(44)21-42)19-39-41(29)25-7-9-28(38)22(14-25)20-40-10-12-45-13-11-40;3-2(4,5)1(6)7/h7,9,14-15,19,26-27,30,32-34,42-43H,4-6,8,10-13,16-18,20-21H2,1-3H3;(H,6,7)/t26-,27-,30-,32+,33-,34+,35-,36-,37+;/m0./s1
• InChIKey: HWMPUQPKVFESPX-WELNCORVSA-N
• XLogP: 2.33
• TPSA: 147.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	763.83
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,13S,14S,16R,18S,20S,21S,23S)-7-[4-fluoro-3-(morpholin-4-ium-4-ylmethyl)phenyl]-23-hydroxy-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone;2,2,2-trifluoroacetate?

The IUPAC name of 1-[(1S,2R,13S,14S,16R,18S,20S,21S,23S)-7-[4-fluoro-3-(morpholin-4-ium-4-ylmethyl)phenyl]-23-hydroxy-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone;2,2,2-trifluoroacetate (CID 158285393) is 1-[(1S,2R,13S,14S,16R,18S,20S,21S,23S)-7-[4-fluoro-3-(morpholin-4-ium-4-ylmethyl)phenyl]-23-hydroxy-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone;2,2,2-trifluoroacetate.

What is the SMILES notation for 1-[(1S,2R,13S,14S,16R,18S,20S,21S,23S)-7-[4-fluoro-3-(morpholin-4-ium-4-ylmethyl)phenyl]-23-hydroxy-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone;2,2,2-trifluoroacetate?

The canonical SMILES for 1-[(1S,2R,13S,14S,16R,18S,20S,21S,23S)-7-[4-fluoro-3-(morpholin-4-ium-4-ylmethyl)phenyl]-23-hydroxy-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone;2,2,2-trifluoroacetate is CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccc(F)c(C[NH+]7CCOCC7)c6)C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1.O=C([O-])C(F)(F)F.

What is the InChIKey of 1-[(1S,2R,13S,14S,16R,18S,20S,21S,23S)-7-[4-fluoro-3-(morpholin-4-ium-4-ylmethyl)phenyl]-23-hydroxy-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone;2,2,2-trifluoroacetate?

The InChIKey is HWMPUQPKVFESPX-WELNCORVSA-N. The full InChI is InChI=1S/C37H48FN3O6.C2HF3O2/c1-4-5-33-46-32-16-27-26-8-6-24-15-29-23(17-35(24,2)34(26)30(43)18-36(27,3)37(32,47-33)31(44)21-42)19-39-41(29)25-7-9-28(38)22(14-25)20-40-10-12-45-13-11-40;3-2(4,5)1(6)7/h7,9,14-15,19,26-27,30,32-34,42-43H,4-6,8,10-13,16-18,20-21H2,1-3H3;(H,6,7)/t26-,27-,30-,32+,33-,34+,35-,36-,37+;/m0./s1.

What are the key properties of 1-[(1S,2R,13S,14S,16R,18S,20S,21S,23S)-7-[4-fluoro-3-(morpholin-4-ium-4-ylmethyl)phenyl]-23-hydroxy-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone;2,2,2-trifluoroacetate?

1-[(1S,2R,13S,14S,16R,18S,20S,21S,23S)-7-[4-fluoro-3-(morpholin-4-ium-4-ylmethyl)phenyl]-23-hydroxy-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone;2,2,2-trifluoroacetate has a molecular weight of 763.83 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R,13S,14S,16R,18S,20S,21S,23S)-7-[4-fluoro-3-(morpholin-4-ium-4-ylmethyl)phenyl]-23-hydroxy-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone;2,2,2-trifluoroacetate is sourced from PubChem (CID 158285393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).