20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,17,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11(18),12,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid

C36H34ClN5O3S2 — CID 155122520

IUPAC20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,17,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11(18),12,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid
SMILESCn1nc2cc1CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c(c(Cl)ccc13)-c1c(nc3n1CCC3)CSC2
InChIInChI=1S/C36H34ClN5O3S2/c1-40-33-27-11-12-28(37)32(33)35-29(38-31-10-5-13-42(31)35)20-46-18-22-16-23(41(2)39-22)19-47-24-15-21-7-3-4-8-25(21)30(17-24)45-14-6-9-26(27)34(40)36(43)44/h3-4,7-8,11-12,15-17H,5-6,9-10,13-14,18-20H2,1-2H3,(H,43,44)
InChIKeyFJUHRKJDGVNPDA-UHFFFAOYSA-N
MW684.29 g/mol
LogP8.28
Rot. Bonds1

About 20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,17,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11(18),12,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid

20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,17,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11(18),12,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid (PubChem CID 155122520) has the molecular formula C36H34ClN5O3S2 and a molecular weight of 684.29 g/mol. Its IUPAC name is 20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,17,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11(18),12,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid.

Molecular Properties

Compound Name20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,17,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11(18),12,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid
PubChem CID155122520
Molecular FormulaC36H34ClN5O3S2
Molecular Weight684.29 g/mol
Exact Mass683.18
IUPAC Name20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,17,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11(18),12,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid
SMILESCn1nc2cc1CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c(c(Cl)ccc13)-c1c(nc3n1CCC3)CSC2
InChIInChI=1S/C36H34ClN5O3S2/c1-40-33-27-11-12-28(37)32(33)35-29(38-31-10-5-13-42(31)35)20-46-18-22-16-23(41(2)39-22)19-47-24-15-21-7-3-4-8-25(21)30(17-24)45-14-6-9-26(27)34(40)36(43)44/h3-4,7-8,11-12,15-17H,5-6,9-10,13-14,18-20H2,1-2H3,(H,43,44)
InChIKeyFJUHRKJDGVNPDA-UHFFFAOYSA-N
XLogP8.28
TPSA87.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.29
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,17,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11(18),12,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,17,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11(18),12,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid?
The IUPAC name of 20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,17,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11(18),12,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid (CID 155122520) is 20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,17,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11(18),12,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid.
What is the SMILES notation for 20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,17,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11(18),12,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid?
The canonical SMILES for 20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,17,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11(18),12,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid is Cn1nc2cc1CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c(c(Cl)ccc13)-c1c(nc3n1CCC3)CSC2.
What is the InChIKey of 20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,17,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11(18),12,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid?
The InChIKey is FJUHRKJDGVNPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClN5O3S2/c1-40-33-27-11-12-28(37)32(33)35-29(38-31-10-5-13-42(31)35)20-46-18-22-16-23(41(2)39-22)19-47-24-15-21-7-3-4-8-25(21)30(17-24)45-14-6-9-26(27)34(40)36(43)44/h3-4,7-8,11-12,15-17H,5-6,9-10,13-14,18-20H2,1-2H3,(H,43,44).
What are the key properties of 20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,17,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11(18),12,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid?
20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,17,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11(18),12,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid has a molecular weight of 684.29 g/mol, XLogP of 8.28, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20-chloro-5,25-dimethyl-31-oxa-2,9-dithia-5,6,12,17,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11(18),12,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid is sourced from PubChem (CID 155122520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).