20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,41-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),33,35,37-tridecaene-26-carboxylic acid

C35H33ClN6O3S2 — CID 155019411

About 20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,41-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),33,35,37-tridecaene-26-carboxylic acid

20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,41-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),33,35,37-tridecaene-26-carboxylic acid (PubChem CID 155019411) has the molecular formula C35H33ClN6O3S2 and a molecular weight of 685.28 g/mol. Its IUPAC name is 20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,41-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),33,35,37-tridecaene-26-carboxylic acid.

Molecular Properties

• Compound Name: 20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,41-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),33,35,37-tridecaene-26-carboxylic acid
• PubChem CID: 155019411
• Molecular Formula: C35H33ClN6O3S2
• Molecular Weight: 685.28 g/mol
• Exact Mass: 684.17
• IUPAC Name: 20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,41-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),33,35,37-tridecaene-26-carboxylic acid
• SMILES: Cn1nc2nc1CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c(c(Cl)ccc13)-c1c(nn3c1CCC3)CSC2
• InChI: InChI=1S/C35H33ClN6O3S2/c1-40-33-24-11-12-25(36)31(33)32-26(38-42-13-5-10-27(32)42)17-46-18-29-37-30(41(2)39-29)19-47-21-15-20-7-3-4-8-22(20)28(16-21)45-14-6-9-23(24)34(40)35(43)44/h3-4,7-8,11-12,15-16H,5-6,9-10,13-14,17-19H2,1-2H3,(H,43,44)
• InChIKey: FXRMDWVPPHTOLJ-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 99.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.28
LogP ≤ 5	7.67
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-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,41-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),33,35,37-tridecaene-26-carboxylic acid?

The IUPAC name of 20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,41-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),33,35,37-tridecaene-26-carboxylic acid (CID 155019411) is 20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,41-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),33,35,37-tridecaene-26-carboxylic acid.

What is the SMILES notation for 20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,41-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),33,35,37-tridecaene-26-carboxylic acid?

The canonical SMILES for 20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,41-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),33,35,37-tridecaene-26-carboxylic acid is Cn1nc2nc1CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c(c(Cl)ccc13)-c1c(nn3c1CCC3)CSC2.

What is the InChIKey of 20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,41-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),33,35,37-tridecaene-26-carboxylic acid?

The InChIKey is FXRMDWVPPHTOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClN6O3S2/c1-40-33-24-11-12-25(36)31(33)32-26(38-42-13-5-10-27(32)42)17-46-18-29-37-30(41(2)39-29)19-47-21-15-20-7-3-4-8-22(20)28(16-21)45-14-6-9-23(24)34(40)35(43)44/h3-4,7-8,11-12,15-16H,5-6,9-10,13-14,17-19H2,1-2H3,(H,43,44).

What are the key properties of 20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,41-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),33,35,37-tridecaene-26-carboxylic acid?

20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,41-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),33,35,37-tridecaene-26-carboxylic acid has a molecular weight of 685.28 g/mol, XLogP of 7.67, 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-dimethyl-31-oxa-2,9-dithia-5,6,12,13,25,41-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),33,35,37-tridecaene-26-carboxylic acid is sourced from PubChem (CID 155019411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).