(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;(2R)-2-(1,3-benzodioxol-5-yl)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide;(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;deuterio(fluoro)methane

C67H61F3N6O17 — CID 167541617

About (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;(2R)-2-(1,3-benzodioxol-5-yl)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide;(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;deuterio(fluoro)methane

(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;(2R)-2-(1,3-benzodioxol-5-yl)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide;(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;deuterio(fluoro)methane (PubChem CID 167541617) has the molecular formula C67H61F3N6O17 and a molecular weight of 1280.25 g/mol. Its IUPAC name is (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;(2R)-2-(1,3-benzodioxol-5-yl)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide;(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;deuterio(fluoro)methane.

Molecular Properties

• Compound Name: (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;(2R)-2-(1,3-benzodioxol-5-yl)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide;(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;deuterio(fluoro)methane
• PubChem CID: 167541617
• Molecular Formula: C67H61F3N6O17
• Molecular Weight: 1280.25 g/mol
• Exact Mass: 1279.41
• IUPAC Name: (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;(2R)-2-(1,3-benzodioxol-5-yl)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide;(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;deuterio(fluoro)methane
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](O)c1ccc2c(c1)OCO2)CC3.O=C(O)[C@H](O)c1ccc2c(c1)OCO2.[2H]CF
• InChI: InChI=1S/C33H28FN3O8.C24H22FN3O4.C9H8O5.CH3F/c1-3-33(42)19-9-23-28-17(11-37(23)31(40)18(19)12-43-32(33)41)27-21(6-5-16-14(2)20(34)10-22(35-28)26(16)27)36-30(39)29(38)15-4-7-24-25(8-15)45-13-44-24;1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19;10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6;1-2/h4,7-10,21,29,38,42H,3,5-6,11-13H2,1-2H3,(H,36,39);6-7,16,31H,3-5,8-9,26H2,1-2H3;1-3,8,10H,4H2,(H,11,12);1H3/t21-,29+,33-;16-,24-;8-;/m001./s1/i;;;1D
• InChIKey: BGPGWMUVPBVSBM-ZGHRPWBDSA-N
• XLogP: 6.69
• TPSA: 332.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 7
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1280.25
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;(2R)-2-(1,3-benzodioxol-5-yl)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide;(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;deuterio(fluoro)methane?

The IUPAC name of (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;(2R)-2-(1,3-benzodioxol-5-yl)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide;(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;deuterio(fluoro)methane (CID 167541617) is (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;(2R)-2-(1,3-benzodioxol-5-yl)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide;(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;deuterio(fluoro)methane.

What is the SMILES notation for (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;(2R)-2-(1,3-benzodioxol-5-yl)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide;(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;deuterio(fluoro)methane?

The canonical SMILES for (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;(2R)-2-(1,3-benzodioxol-5-yl)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide;(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;deuterio(fluoro)methane is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](O)c1ccc2c(c1)OCO2)CC3.O=C(O)[C@H](O)c1ccc2c(c1)OCO2.[2H]CF.

What is the InChIKey of (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;(2R)-2-(1,3-benzodioxol-5-yl)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide;(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;deuterio(fluoro)methane?

The InChIKey is BGPGWMUVPBVSBM-ZGHRPWBDSA-N. The full InChI is InChI=1S/C33H28FN3O8.C24H22FN3O4.C9H8O5.CH3F/c1-3-33(42)19-9-23-28-17(11-37(23)31(40)18(19)12-43-32(33)41)27-21(6-5-16-14(2)20(34)10-22(35-28)26(16)27)36-30(39)29(38)15-4-7-24-25(8-15)45-13-44-24;1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19;10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6;1-2/h4,7-10,21,29,38,42H,3,5-6,11-13H2,1-2H3,(H,36,39);6-7,16,31H,3-5,8-9,26H2,1-2H3;1-3,8,10H,4H2,(H,11,12);1H3/t21-,29+,33-;16-,24-;8-;/m001./s1/i;;;1D.

What are the key properties of (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;(2R)-2-(1,3-benzodioxol-5-yl)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide;(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;deuterio(fluoro)methane?

(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;(2R)-2-(1,3-benzodioxol-5-yl)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide;(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;deuterio(fluoro)methane has a molecular weight of 1280.25 g/mol, XLogP of 6.69, 7 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;(2R)-2-(1,3-benzodioxol-5-yl)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide;(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;deuterio(fluoro)methane is sourced from PubChem (CID 167541617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).