17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid;21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid;20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylic acid

C109H116Cl3F2N15O9S5 — CID 164984926

About 17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid;21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid;20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylic acid

17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid;21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid;20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylic acid (PubChem CID 164984926) has the molecular formula C109H116Cl3F2N15O9S5 and a molecular weight of 2084.91 g/mol. Its IUPAC name is 17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid;21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid;20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylic acid.

Molecular Properties

• Compound Name: 17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid;21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid;20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylic acid
• PubChem CID: 164984926
• Molecular Formula: C109H116Cl3F2N15O9S5
• Molecular Weight: 2084.91 g/mol
• Exact Mass: 2081.67
• IUPAC Name: 17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid;21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid;20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylic acid
• SMILES: Cc1c2c(nn1C)CSCc1cc(n(C)n1)CC(F)(F)c1cc3c(c(c1)OCCCc1c(C(=O)O)n(C)c4c-2c(Cl)ccc14)CCCC3.Cn1nc2cc1CSc1cc3c(c(c1)OCCCc1c(C(=O)O)n(C)c4c(c(Cl)ccc14)-c1c(nn4c1CCC4)CSC2)CCCC3.Cn1nc2cc1CSc1cc3c(c(c1)OCCCc1c(C(=O)O)n(C)c4c(c(Cl)ccc14)-c1c(nn4c1CCCC4)CSC2)CCCC3
• InChI: InChI=1S/C37H40ClN5O3S2.C36H38ClF2N5O3S.C36H38ClN5O3S2/c1-41-35-28-12-13-29(38)33(35)34-30(40-43-14-6-5-11-31(34)43)21-47-19-23-17-24(42(2)39-23)20-48-25-16-22-8-3-4-9-26(22)32(18-25)46-15-7-10-27(28)36(41)37(44)45;1-20-31-29(41-43(20)3)19-48-18-23-16-24(44(4)40-23)17-36(38,39)22-14-21-8-5-6-9-25(21)30(15-22)47-13-7-10-26-27-11-12-28(37)32(31)33(27)42(2)34(26)35(45)46;1-40-34-27-11-12-28(37)32(34)33-29(39-42-13-5-10-30(33)42)20-46-18-22-16-23(41(2)38-22)19-47-24-15-21-7-3-4-8-25(21)31(17-24)45-14-6-9-26(27)35(40)36(43)44/h12-13,16-18H,3-11,14-15,19-21H2,1-2H3,(H,44,45);11-12,14-16H,5-10,13,17-19H2,1-4H3,(H,45,46);11-12,15-17H,3-10,13-14,18-20H2,1-2H3,(H,43,44)
• InChIKey: GADLRBWWMARUHA-UHFFFAOYSA-N
• XLogP: 24.34
• TPSA: 261.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 3
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2084.91
LogP ≤ 5	24.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid;21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid;20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylic acid?

The IUPAC name of 17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid;21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid;20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylic acid (CID 164984926) is 17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid;21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid;20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylic acid.

What is the SMILES notation for 17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid;21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid;20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylic acid?

The canonical SMILES for 17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid;21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid;20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylic acid is Cc1c2c(nn1C)CSCc1cc(n(C)n1)CC(F)(F)c1cc3c(c(c1)OCCCc1c(C(=O)O)n(C)c4c-2c(Cl)ccc14)CCCC3.Cn1nc2cc1CSc1cc3c(c(c1)OCCCc1c(C(=O)O)n(C)c4c(c(Cl)ccc14)-c1c(nn4c1CCC4)CSC2)CCCC3.Cn1nc2cc1CSc1cc3c(c(c1)OCCCc1c(C(=O)O)n(C)c4c(c(Cl)ccc14)-c1c(nn4c1CCCC4)CSC2)CCCC3.

What is the InChIKey of 17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid;21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid;20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylic acid?

The InChIKey is GADLRBWWMARUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClN5O3S2.C36H38ClF2N5O3S.C36H38ClN5O3S2/c1-41-35-28-12-13-29(38)33(35)34-30(40-43-14-6-5-11-31(34)43)21-47-19-23-17-24(42(2)39-23)20-48-25-16-22-8-3-4-9-26(22)32(18-25)46-15-7-10-27(28)36(41)37(44)45;1-20-31-29(41-43(20)3)19-48-18-23-16-24(44(4)40-23)17-36(38,39)22-14-21-8-5-6-9-25(21)30(15-22)47-13-7-10-26-27-11-12-28(37)32(31)33(27)42(2)34(26)35(45)46;1-40-34-27-11-12-28(37)32(34)33-29(39-42-13-5-10-30(33)42)20-46-18-22-16-23(41(2)38-22)19-47-24-15-21-7-3-4-8-25(21)31(17-24)45-14-6-9-26(27)35(40)36(43)44/h12-13,16-18H,3-11,14-15,19-21H2,1-2H3,(H,44,45);11-12,14-16H,5-10,13,17-19H2,1-4H3,(H,45,46);11-12,15-17H,3-10,13-14,18-20H2,1-2H3,(H,43,44).

What are the key properties of 17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid;21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid;20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylic acid?

17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid;21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid;20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylic acid has a molecular weight of 2084.91 g/mol, XLogP of 24.34, 3 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-2,2-difluoro-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35)-undecaene-23-carboxylic acid;21-chloro-5,26-dimethyl-32-oxa-2,9-dithia-5,6,12,13,26-pentazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(40),4(42),6,11,18,20,22,24,27,33(41),34(39)-undecaene-27-carboxylic acid;20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33(38)-undecaene-26-carboxylic acid is sourced from PubChem (CID 164984926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).