20-chloro-5,25,34-trimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaoctacyclo[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)-decaene-26-carboxylic acid

C36H41ClN6O3S2 — CID 156792924

About 20-chloro-5,25,34-trimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaoctacyclo[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)-decaene-26-carboxylic acid

20-chloro-5,25,34-trimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaoctacyclo[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)-decaene-26-carboxylic acid (PubChem CID 156792924) has the molecular formula C36H41ClN6O3S2 and a molecular weight of 705.35 g/mol. Its IUPAC name is 20-chloro-5,25,34-trimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaoctacyclo[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)-decaene-26-carboxylic acid.

Molecular Properties

• Compound Name: 20-chloro-5,25,34-trimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaoctacyclo[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)-decaene-26-carboxylic acid
• PubChem CID: 156792924
• Molecular Formula: C36H41ClN6O3S2
• Molecular Weight: 705.35 g/mol
• Exact Mass: 704.24
• IUPAC Name: 20-chloro-5,25,34-trimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaoctacyclo[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)-decaene-26-carboxylic acid
• SMILES: CN1CCCC2C=C3C=C(OCCCc4c(C(=O)O)n(C)c5c(c(Cl)ccc45)-c4c(nn5c4CCC5)CSCc4cc(n(C)n4)CS3)C21
• InChI: InChI=1S/C36H41ClN6O3S2/c1-40-12-4-7-21-15-24-17-30(33(21)40)46-14-6-8-25-26-10-11-27(37)31(34(26)41(2)35(25)36(44)45)32-28(39-43-13-5-9-29(32)43)20-47-18-22-16-23(19-48-24)42(3)38-22/h10-11,15-17,21,33H,4-9,12-14,18-20H2,1-3H3,(H,44,45)
• InChIKey: PKYMQORWJVUCDH-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 90.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.35
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-5,25,34-trimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaoctacyclo[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)-decaene-26-carboxylic acid?

The IUPAC name of 20-chloro-5,25,34-trimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaoctacyclo[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)-decaene-26-carboxylic acid (CID 156792924) is 20-chloro-5,25,34-trimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaoctacyclo[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)-decaene-26-carboxylic acid.

What is the SMILES notation for 20-chloro-5,25,34-trimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaoctacyclo[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)-decaene-26-carboxylic acid?

The canonical SMILES for 20-chloro-5,25,34-trimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaoctacyclo[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)-decaene-26-carboxylic acid is CN1CCCC2C=C3C=C(OCCCc4c(C(=O)O)n(C)c5c(c(Cl)ccc45)-c4c(nn5c4CCC5)CSCc4cc(n(C)n4)CS3)C21.

What is the InChIKey of 20-chloro-5,25,34-trimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaoctacyclo[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)-decaene-26-carboxylic acid?

The InChIKey is PKYMQORWJVUCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN6O3S2/c1-40-12-4-7-21-15-24-17-30(33(21)40)46-14-6-8-25-26-10-11-27(37)31(34(26)41(2)35(25)36(44)45)32-28(39-43-13-5-9-29(32)43)20-47-18-22-16-23(19-48-24)42(3)38-22/h10-11,15-17,21,33H,4-9,12-14,18-20H2,1-3H3,(H,44,45).

What are the key properties of 20-chloro-5,25,34-trimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaoctacyclo[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)-decaene-26-carboxylic acid?

20-chloro-5,25,34-trimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaoctacyclo[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)-decaene-26-carboxylic acid has a molecular weight of 705.35 g/mol, XLogP of 7.19, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 20-chloro-5,25,34-trimethyl-31-oxa-2,9-dithia-5,6,12,13,25,34-hexazaoctacyclo[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)-decaene-26-carboxylic acid is sourced from PubChem (CID 156792924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).