(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-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;(10S,23S)-23-(tert-butylamino)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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;(19S)-19-ethyl-19-[(2-methylpropan-2-yl)oxy]-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

C81H85F2N9O13 — CID 159353355

About (10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-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;(10S,23S)-23-(tert-butylamino)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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;(19S)-19-ethyl-19-[(2-methylpropan-2-yl)oxy]-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-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;(10S,23S)-23-(tert-butylamino)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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;(19S)-19-ethyl-19-[(2-methylpropan-2-yl)oxy]-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (PubChem CID 159353355) has the molecular formula C81H85F2N9O13 and a molecular weight of 1430.62 g/mol. Its IUPAC name is (10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-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;(10S,23S)-23-(tert-butylamino)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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;(19S)-19-ethyl-19-[(2-methylpropan-2-yl)oxy]-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

Molecular Properties

• Compound Name: (10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-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;(10S,23S)-23-(tert-butylamino)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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;(19S)-19-ethyl-19-[(2-methylpropan-2-yl)oxy]-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
• PubChem CID: 159353355
• Molecular Formula: C81H85F2N9O13
• Molecular Weight: 1430.62 g/mol
• Exact Mass: 1429.62
• IUPAC Name: (10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-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;(10S,23S)-23-(tert-butylamino)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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;(19S)-19-ethyl-19-[(2-methylpropan-2-yl)oxy]-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
• SMILES: CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(C)(C)C)CC3.CC[C@@]1(OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3.CC[C@@]1(OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1
• InChI: InChI=1S/C29H32FN3O3.C28H30FN3O4.C24H23N3O6/c1-6-29(36)18-11-22-26-17(13-33(22)27(35)16(18)8-10-23(29)34)25-20(32-28(3,4)5)9-7-15-14(2)19(30)12-21(31-26)24(15)25;1-6-28(36-27(3,4)5)17-9-21-24-15(11-32(21)25(33)16(17)12-35-26(28)34)22-19(30)8-7-14-13(2)18(29)10-20(31-24)23(14)22;1-5-24(33-23(2,3)4)16-10-19-20-13(11-26(19)21(28)15(16)12-32-22(24)29)9-14-17(25-20)7-6-8-18(14)27(30)31/h11-12,20,32,36H,6-10,13H2,1-5H3;9-10,19H,6-8,11-12,30H2,1-5H3;6-10H,5,11-12H2,1-4H3/t20-,29-;19-,28-;24-/m000/s1
• InChIKey: LHPMTINIBHTSHL-SGJPCCMDSA-N
• XLogP: 12.47
• TPSA: 294.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 7
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1430.62
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-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;(10S,23S)-23-(tert-butylamino)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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;(19S)-19-ethyl-19-[(2-methylpropan-2-yl)oxy]-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The IUPAC name of (10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-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;(10S,23S)-23-(tert-butylamino)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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;(19S)-19-ethyl-19-[(2-methylpropan-2-yl)oxy]-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (CID 159353355) is (10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-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;(10S,23S)-23-(tert-butylamino)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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;(19S)-19-ethyl-19-[(2-methylpropan-2-yl)oxy]-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

What is the SMILES notation for (10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-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;(10S,23S)-23-(tert-butylamino)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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;(19S)-19-ethyl-19-[(2-methylpropan-2-yl)oxy]-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The canonical SMILES for (10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-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;(10S,23S)-23-(tert-butylamino)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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;(19S)-19-ethyl-19-[(2-methylpropan-2-yl)oxy]-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(C)(C)C)CC3.CC[C@@]1(OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3.CC[C@@]1(OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1.

What is the InChIKey of (10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-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;(10S,23S)-23-(tert-butylamino)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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;(19S)-19-ethyl-19-[(2-methylpropan-2-yl)oxy]-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The InChIKey is LHPMTINIBHTSHL-SGJPCCMDSA-N. The full InChI is InChI=1S/C29H32FN3O3.C28H30FN3O4.C24H23N3O6/c1-6-29(36)18-11-22-26-17(13-33(22)27(35)16(18)8-10-23(29)34)25-20(32-28(3,4)5)9-7-15-14(2)19(30)12-21(31-26)24(15)25;1-6-28(36-27(3,4)5)17-9-21-24-15(11-32(21)25(33)16(17)12-35-26(28)34)22-19(30)8-7-14-13(2)18(29)10-20(31-24)23(14)22;1-5-24(33-23(2,3)4)16-10-19-20-13(11-26(19)21(28)15(16)12-32-22(24)29)9-14-17(25-20)7-6-8-18(14)27(30)31/h11-12,20,32,36H,6-10,13H2,1-5H3;9-10,19H,6-8,11-12,30H2,1-5H3;6-10H,5,11-12H2,1-4H3/t20-,29-;19-,28-;24-/m000/s1.

What are the key properties of (10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-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;(10S,23S)-23-(tert-butylamino)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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;(19S)-19-ethyl-19-[(2-methylpropan-2-yl)oxy]-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-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;(10S,23S)-23-(tert-butylamino)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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;(19S)-19-ethyl-19-[(2-methylpropan-2-yl)oxy]-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione has a molecular weight of 1430.62 g/mol, XLogP of 12.47, 7 rotatable bonds, 3 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-19-methyl-10-[(2-methylpropan-2-yl)oxy]-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;(10S,23S)-23-(tert-butylamino)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-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;(19S)-19-ethyl-19-[(2-methylpropan-2-yl)oxy]-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 159353355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).