20-chloro-5,9,25-trimethyl-31-oxa-2-thia-5,6,9,12,13,25-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

C37H37ClN6O3S — CID 155122562

IUPAC20-chloro-5,9,25-trimethyl-31-oxa-2-thia-5,6,9,12,13,25-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
SMILESCN1Cc2cc(n(C)n2)CSc2cc(c3ccccc3c2)OCCCc2c(C(=O)O)n(C)c3c(c(Cl)ccc23)-c2c(nn3c2CCC3)C1
InChIInChI=1S/C37H37ClN6O3S/c1-41-19-23-17-24(43(3)39-23)21-48-25-16-22-8-4-5-9-26(22)32(18-25)47-15-7-10-27-28-12-13-29(38)33(35(28)42(2)36(27)37(45)46)34-30(20-41)40-44-14-6-11-31(34)44/h4-5,8-9,12-13,16-18H,6-7,10-11,14-15,19-21H2,1-3H3,(H,45,46)
InChIKeyMBQFHGJEHNCPDU-UHFFFAOYSA-N
MW681.26 g/mol
LogP7.48
Rot. Bonds1

About 20-chloro-5,9,25-trimethyl-31-oxa-2-thia-5,6,9,12,13,25-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-5,9,25-trimethyl-31-oxa-2-thia-5,6,9,12,13,25-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 155122562) has the molecular formula C37H37ClN6O3S and a molecular weight of 681.26 g/mol. Its IUPAC name is 20-chloro-5,9,25-trimethyl-31-oxa-2-thia-5,6,9,12,13,25-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 Name20-chloro-5,9,25-trimethyl-31-oxa-2-thia-5,6,9,12,13,25-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 CID155122562
Molecular FormulaC37H37ClN6O3S
Molecular Weight681.26 g/mol
Exact Mass680.23
IUPAC Name20-chloro-5,9,25-trimethyl-31-oxa-2-thia-5,6,9,12,13,25-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
SMILESCN1Cc2cc(n(C)n2)CSc2cc(c3ccccc3c2)OCCCc2c(C(=O)O)n(C)c3c(c(Cl)ccc23)-c2c(nn3c2CCC3)C1
InChIInChI=1S/C37H37ClN6O3S/c1-41-19-23-17-24(43(3)39-23)21-48-25-16-22-8-4-5-9-26(22)32(18-25)47-15-7-10-27-28-12-13-29(38)33(35(28)42(2)36(27)37(45)46)34-30(20-41)40-44-14-6-11-31(34)44/h4-5,8-9,12-13,16-18H,6-7,10-11,14-15,19-21H2,1-3H3,(H,45,46)
InChIKeyMBQFHGJEHNCPDU-UHFFFAOYSA-N
XLogP7.48
TPSA90.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.26
LogP ≤ 57.48
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-5,9,25-trimethyl-31-oxa-2-thia-5,6,9,12,13,25-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 with MolForge

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Related Compounds

17-Chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentaazaheptacyclo(27.7.1.14,7.011,15.016,21.020,24.030,35)octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid
CID 131634760
(Z)-15-chloro-13,21,25,61-tetramethyl-11H,21H,61H-10-oxa-4,8-dithia-1(4,1)-indola-2(4,3),6(3,5)-dipyrazola-9(3,1)-naphthalenacyclotridecaphane-12-carboxylic acid
CID 147252426
14,17-Dichloro-5,13,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
CID 155519264
US11447504, Example 39
CID 142591100
US11447504, Example 30
CID 142591246
US11447504, Example 5
CID 142591250
US11478451, Example 126
CID 142591333
US11401278, Example 19
CID 142591575
US11401278, Example 56
CID 142591636
US11401278, Example 53
CID 142591645
US11401278, Example 72
CID 142591651
US11401278, Example 59
CID 142591656

Frequently Asked Questions

What is the IUPAC name of 20-chloro-5,9,25-trimethyl-31-oxa-2-thia-5,6,9,12,13,25-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-5,9,25-trimethyl-31-oxa-2-thia-5,6,9,12,13,25-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 155122562) is 20-chloro-5,9,25-trimethyl-31-oxa-2-thia-5,6,9,12,13,25-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-5,9,25-trimethyl-31-oxa-2-thia-5,6,9,12,13,25-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-5,9,25-trimethyl-31-oxa-2-thia-5,6,9,12,13,25-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 CN1Cc2cc(n(C)n2)CSc2cc(c3ccccc3c2)OCCCc2c(C(=O)O)n(C)c3c(c(Cl)ccc23)-c2c(nn3c2CCC3)C1.
What is the InChIKey of 20-chloro-5,9,25-trimethyl-31-oxa-2-thia-5,6,9,12,13,25-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 MBQFHGJEHNCPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClN6O3S/c1-41-19-23-17-24(43(3)39-23)21-48-25-16-22-8-4-5-9-26(22)32(18-25)47-15-7-10-27-28-12-13-29(38)33(35(28)42(2)36(27)37(45)46)34-30(20-41)40-44-14-6-11-31(34)44/h4-5,8-9,12-13,16-18H,6-7,10-11,14-15,19-21H2,1-3H3,(H,45,46).
What are the key properties of 20-chloro-5,9,25-trimethyl-31-oxa-2-thia-5,6,9,12,13,25-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-5,9,25-trimethyl-31-oxa-2-thia-5,6,9,12,13,25-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 681.26 g/mol, XLogP of 7.48, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20-chloro-5,9,25-trimethyl-31-oxa-2-thia-5,6,9,12,13,25-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 155122562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).