20-chloro-5-methyl-31-oxa-2,9-dithia-6,12,13,25,41-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,7(41),11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid

C35H32ClN5O3S2 — CID 166494975

About 20-chloro-5-methyl-31-oxa-2,9-dithia-6,12,13,25,41-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,7(41),11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid

20-chloro-5-methyl-31-oxa-2,9-dithia-6,12,13,25,41-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,7(41),11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid (PubChem CID 166494975) has the molecular formula C35H32ClN5O3S2 and a molecular weight of 670.26 g/mol. Its IUPAC name is 20-chloro-5-methyl-31-oxa-2,9-dithia-6,12,13,25,41-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,7(41),11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid.

Molecular Properties

• Compound Name: 20-chloro-5-methyl-31-oxa-2,9-dithia-6,12,13,25,41-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,7(41),11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid
• PubChem CID: 166494975
• Molecular Formula: C35H32ClN5O3S2
• Molecular Weight: 670.26 g/mol
• Exact Mass: 669.16
• IUPAC Name: 20-chloro-5-methyl-31-oxa-2,9-dithia-6,12,13,25,41-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,7(41),11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid
• SMILES: Cc1[nH]c2nc1CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)[nH]c3c(c(Cl)ccc13)-c1c(nn3c1CCC3)CSC2
• InChI: InChI=1S/C35H32ClN5O3S2/c1-19-26-17-46-21-14-20-6-2-3-7-22(20)29(15-21)44-13-5-8-23-24-10-11-25(36)31(33(24)39-34(23)35(42)43)32-27(16-45-18-30(37-19)38-26)40-41-12-4-9-28(32)41/h2-3,6-7,10-11,14-15,39H,4-5,8-9,12-13,16-18H2,1H3,(H,37,38)(H,42,43)
• InChIKey: FFMZNZQQGQVULN-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 108.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.26
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-chloro-5-methyl-31-oxa-2,9-dithia-6,12,13,25,41-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,7(41),11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid?

The IUPAC name of 20-chloro-5-methyl-31-oxa-2,9-dithia-6,12,13,25,41-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,7(41),11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid (CID 166494975) is 20-chloro-5-methyl-31-oxa-2,9-dithia-6,12,13,25,41-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,7(41),11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid.

What is the SMILES notation for 20-chloro-5-methyl-31-oxa-2,9-dithia-6,12,13,25,41-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,7(41),11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid?

The canonical SMILES for 20-chloro-5-methyl-31-oxa-2,9-dithia-6,12,13,25,41-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,7(41),11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid is Cc1[nH]c2nc1CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)[nH]c3c(c(Cl)ccc13)-c1c(nn3c1CCC3)CSC2.

What is the InChIKey of 20-chloro-5-methyl-31-oxa-2,9-dithia-6,12,13,25,41-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,7(41),11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid?

The InChIKey is FFMZNZQQGQVULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN5O3S2/c1-19-26-17-46-21-14-20-6-2-3-7-22(20)29(15-21)44-13-5-8-23-24-10-11-25(36)31(33(24)39-34(23)35(42)43)32-27(16-45-18-30(37-19)38-26)40-41-12-4-9-28(32)41/h2-3,6-7,10-11,14-15,39H,4-5,8-9,12-13,16-18H2,1H3,(H,37,38)(H,42,43).

What are the key properties of 20-chloro-5-methyl-31-oxa-2,9-dithia-6,12,13,25,41-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,7(41),11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid?

20-chloro-5-methyl-31-oxa-2,9-dithia-6,12,13,25,41-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,7(41),11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid has a molecular weight of 670.26 g/mol, XLogP of 8.56, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 20-chloro-5-methyl-31-oxa-2,9-dithia-6,12,13,25,41-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4,7(41),11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid is sourced from PubChem (CID 166494975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).