5,20,25-trimethyl-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

C37H37N5O3S2 — CID 155122519

IUPAC5,20,25-trimethyl-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
SMILESCc1ccc2c3c(C(=O)O)n(C)c2c1-c1c(nc2n1CCC2)CSCc1cc(n(C)n1)CSc1cc(c2ccccc2c1)OCCC3
InChIInChI=1S/C37H37N5O3S2/c1-22-12-13-29-28-10-7-15-45-31-18-26(16-23-8-4-5-9-27(23)31)47-20-25-17-24(39-41(25)3)19-46-21-30-36(42-14-6-11-32(42)38-30)33(22)34(29)40(2)35(28)37(43)44/h4-5,8-9,12-13,16-18H,6-7,10-11,14-15,19-21H2,1-3H3,(H,43,44)
InChIKeyQCNAOQZPANECAR-UHFFFAOYSA-N
MW663.87 g/mol
LogP7.93
Rot. Bonds1

About 5,20,25-trimethyl-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

5,20,25-trimethyl-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 155122519) has the molecular formula C37H37N5O3S2 and a molecular weight of 663.87 g/mol. Its IUPAC name is 5,20,25-trimethyl-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 Name5,20,25-trimethyl-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 CID155122519
Molecular FormulaC37H37N5O3S2
Molecular Weight663.87 g/mol
Exact Mass663.23
IUPAC Name5,20,25-trimethyl-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
SMILESCc1ccc2c3c(C(=O)O)n(C)c2c1-c1c(nc2n1CCC2)CSCc1cc(n(C)n1)CSc1cc(c2ccccc2c1)OCCC3
InChIInChI=1S/C37H37N5O3S2/c1-22-12-13-29-28-10-7-15-45-31-18-26(16-23-8-4-5-9-27(23)31)47-20-25-17-24(39-41(25)3)19-46-21-30-36(42-14-6-11-32(42)38-30)33(22)34(29)40(2)35(28)37(43)44/h4-5,8-9,12-13,16-18H,6-7,10-11,14-15,19-21H2,1-3H3,(H,43,44)
InChIKeyQCNAOQZPANECAR-UHFFFAOYSA-N
XLogP7.93
TPSA87.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.87
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5,20,25-trimethyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,20,25-trimethyl-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 5,20,25-trimethyl-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 155122519) is 5,20,25-trimethyl-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 5,20,25-trimethyl-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 5,20,25-trimethyl-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 Cc1ccc2c3c(C(=O)O)n(C)c2c1-c1c(nc2n1CCC2)CSCc1cc(n(C)n1)CSc1cc(c2ccccc2c1)OCCC3.
What is the InChIKey of 5,20,25-trimethyl-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 QCNAOQZPANECAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O3S2/c1-22-12-13-29-28-10-7-15-45-31-18-26(16-23-8-4-5-9-27(23)31)47-20-25-17-24(39-41(25)3)19-46-21-30-36(42-14-6-11-32(42)38-30)33(22)34(29)40(2)35(28)37(43)44/h4-5,8-9,12-13,16-18H,6-7,10-11,14-15,19-21H2,1-3H3,(H,43,44).
What are the key properties of 5,20,25-trimethyl-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?
5,20,25-trimethyl-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 663.87 g/mol, XLogP of 7.93, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,20,25-trimethyl-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 155122519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).