(2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C86H99Cl3F4N12O19 — CID 159250407

About (2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

(2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 159250407) has the molecular formula C86H99Cl3F4N12O19 and a molecular weight of 1787.15 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: (2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 159250407
• Molecular Formula: C86H99Cl3F4N12O19
• Molecular Weight: 1787.15 g/mol
• Exact Mass: 1784.62
• IUPAC Name: (2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: CC(=O)O[C@H](C)c1ccc2ccc(/C=C/C3(C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N4CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N4)C(C)C)CCC(F)(F)CC3)cc2n1.CC(C)[C@@H]1NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCC(F)(F)CC2.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C37H46Cl3F2N5O7.C33H41F2N5O5.C16H12N2O7/c1-21(2)30(31(49)43-22(3)32(50)47-18-6-7-28(46-47)33(51)53-20-37(38,39)40)45-34(52)35(14-16-36(41,42)17-15-35)13-12-25-8-9-26-10-11-27(44-29(26)19-25)23(4)54-24(5)48;1-19(2)27-28(41)36-20(3)29(42)40-17-5-6-25(39-40)30(43)45-21(4)24-10-9-23-8-7-22(18-26(23)37-24)11-12-32(31(44)38-27)13-15-33(34,35)16-14-32;1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24/h8-13,19,21-23,28,30,46H,6-7,14-18,20H2,1-5H3,(H,43,49)(H,45,52);7-12,18-21,25,27,39H,5-6,13-17H2,1-4H3,(H,36,41)(H,38,44);3-8H,1-2H3/b13-12+;12-11+;/t22-,23+,28-,30-;20-,21+,25-,27-;/m00./s1
• InChIKey: KVFMLRARMIOWFE-KRYCKKRLSA-N
• XLogP: 13.44
• TPSA: 415.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1787.15
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of (2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 159250407) is (2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for (2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for (2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(=O)O[C@H](C)c1ccc2ccc(/C=C/C3(C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N4CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N4)C(C)C)CCC(F)(F)CC3)cc2n1.CC(C)[C@@H]1NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCC(F)(F)CC2.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-].

What is the InChIKey of (2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is KVFMLRARMIOWFE-KRYCKKRLSA-N. The full InChI is InChI=1S/C37H46Cl3F2N5O7.C33H41F2N5O5.C16H12N2O7/c1-21(2)30(31(49)43-22(3)32(50)47-18-6-7-28(46-47)33(51)53-20-37(38,39)40)45-34(52)35(14-16-36(41,42)17-15-35)13-12-25-8-9-26-10-11-27(44-29(26)19-25)23(4)54-24(5)48;1-19(2)27-28(41)36-20(3)29(42)40-17-5-6-25(39-40)30(43)45-21(4)24-10-9-23-8-7-22(18-26(23)37-24)11-12-32(31(44)38-27)13-15-33(34,35)16-14-32;1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24/h8-13,19,21-23,28,30,46H,6-7,14-18,20H2,1-5H3,(H,43,49)(H,45,52);7-12,18-21,25,27,39H,5-6,13-17H2,1-4H3,(H,36,41)(H,38,44);3-8H,1-2H3/b13-12+;12-11+;/t22-,23+,28-,30-;20-,21+,25-,27-;/m00./s1.

What are the key properties of (2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

(2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 1787.15 g/mol, XLogP of 13.44, 17 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[(E)-2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 159250407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).