20-chloro-25-methyl-16,31-dioxa-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),33,35,37-tridecaene-26-carboxylic acid

C34H30ClN5O4S2 — CID 166494978

About 20-chloro-25-methyl-16,31-dioxa-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),33,35,37-tridecaene-26-carboxylic acid

20-chloro-25-methyl-16,31-dioxa-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),33,35,37-tridecaene-26-carboxylic acid (PubChem CID 166494978) has the molecular formula C34H30ClN5O4S2 and a molecular weight of 672.23 g/mol. Its IUPAC name is 20-chloro-25-methyl-16,31-dioxa-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),33,35,37-tridecaene-26-carboxylic acid.

Molecular Properties

• Compound Name: 20-chloro-25-methyl-16,31-dioxa-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),33,35,37-tridecaene-26-carboxylic acid
• PubChem CID: 166494978
• Molecular Formula: C34H30ClN5O4S2
• Molecular Weight: 672.23 g/mol
• Exact Mass: 671.14
• IUPAC Name: 20-chloro-25-methyl-16,31-dioxa-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),33,35,37-tridecaene-26-carboxylic acid
• SMILES: Cn1c(C(=O)O)c2c3ccc(Cl)c(c31)-c1c(nn3c1OCC3)CSCc1cc([nH]n1)CSc1cc(c3ccccc3c1)OCCC2
• InChI: InChI=1S/C34H30ClN5O4S2/c1-39-31-25-8-9-26(35)29(31)30-27(38-40-10-12-44-33(30)40)18-45-16-20-14-21(37-36-20)17-46-22-13-19-5-2-3-6-23(19)28(15-22)43-11-4-7-24(25)32(39)34(41)42/h2-3,5-6,8-9,13-15H,4,7,10-12,16-18H2,1H3,(H,36,37)(H,41,42)
• InChIKey: AHPIMIOFPNZKBF-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 107.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.23
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-25-methyl-16,31-dioxa-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),33,35,37-tridecaene-26-carboxylic acid?

The IUPAC name of 20-chloro-25-methyl-16,31-dioxa-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),33,35,37-tridecaene-26-carboxylic acid (CID 166494978) is 20-chloro-25-methyl-16,31-dioxa-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),33,35,37-tridecaene-26-carboxylic acid.

What is the SMILES notation for 20-chloro-25-methyl-16,31-dioxa-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),33,35,37-tridecaene-26-carboxylic acid?

The canonical SMILES for 20-chloro-25-methyl-16,31-dioxa-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),33,35,37-tridecaene-26-carboxylic acid is Cn1c(C(=O)O)c2c3ccc(Cl)c(c31)-c1c(nn3c1OCC3)CSCc1cc([nH]n1)CSc1cc(c3ccccc3c1)OCCC2.

What is the InChIKey of 20-chloro-25-methyl-16,31-dioxa-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),33,35,37-tridecaene-26-carboxylic acid?

The InChIKey is AHPIMIOFPNZKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN5O4S2/c1-39-31-25-8-9-26(35)29(31)30-27(38-40-10-12-44-33(30)40)18-45-16-20-14-21(37-36-20)17-46-22-13-19-5-2-3-6-23(19)28(15-22)43-11-4-7-24(25)32(39)34(41)42/h2-3,5-6,8-9,13-15H,4,7,10-12,16-18H2,1H3,(H,36,37)(H,41,42).

What are the key properties of 20-chloro-25-methyl-16,31-dioxa-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),33,35,37-tridecaene-26-carboxylic acid?

20-chloro-25-methyl-16,31-dioxa-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),33,35,37-tridecaene-26-carboxylic acid has a molecular weight of 672.23 g/mol, XLogP of 7.71, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 20-chloro-25-methyl-16,31-dioxa-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),33,35,37-tridecaene-26-carboxylic acid is sourced from PubChem (CID 166494978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).