17-chloro-5,13,14,22,25-pentamethyl-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

C36H36ClN5O3S2 — CID 155122514

IUPAC17-chloro-5,13,14,22,25-pentamethyl-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
SMILESCc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCC(C)c1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
InChIInChI=1S/C36H36ClN5O3S2/c1-20-12-13-45-30-16-25(14-22-8-6-7-9-26(22)30)47-18-24-15-23(38-42(24)5)17-46-19-29-32(21(2)41(4)39-29)33-28(37)11-10-27-31(20)35(36(43)44)40(3)34(27)33/h6-11,14-16,20H,12-13,17-19H2,1-5H3,(H,43,44)
InChIKeyMWNYEUQEDLHZDO-UHFFFAOYSA-N
MW686.30 g/mol
LogP8.74
Rot. Bonds1

About 17-chloro-5,13,14,22,25-pentamethyl-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

17-chloro-5,13,14,22,25-pentamethyl-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 (PubChem CID 155122514) has the molecular formula C36H36ClN5O3S2 and a molecular weight of 686.30 g/mol. Its IUPAC name is 17-chloro-5,13,14,22,25-pentamethyl-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.

Molecular Properties

Compound Name17-chloro-5,13,14,22,25-pentamethyl-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
PubChem CID155122514
Molecular FormulaC36H36ClN5O3S2
Molecular Weight686.30 g/mol
Exact Mass685.19
IUPAC Name17-chloro-5,13,14,22,25-pentamethyl-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
SMILESCc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCC(C)c1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
InChIInChI=1S/C36H36ClN5O3S2/c1-20-12-13-45-30-16-25(14-22-8-6-7-9-26(22)30)47-18-24-15-23(38-42(24)5)17-46-19-29-32(21(2)41(4)39-29)33-28(37)11-10-27-31(20)35(36(43)44)40(3)34(27)33/h6-11,14-16,20H,12-13,17-19H2,1-5H3,(H,43,44)
InChIKeyMWNYEUQEDLHZDO-UHFFFAOYSA-N
XLogP8.74
TPSA87.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.30
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 17-chloro-5,13,14,22,25-pentamethyl-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 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
7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid
CID 135397733
(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
Mcl-1 inhibitor 22
CID 142591175
US11447504, Example 14
CID 142591177
US11447504, Example 56
CID 142591179
US11447504, Example 30
CID 142591246
US11447504, Example 5
CID 142591250
US11447504, Example 55
CID 142591253
US11447504, Example 33
CID 142591268

Frequently Asked Questions

What is the IUPAC name of 17-chloro-5,13,14,22,25-pentamethyl-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?
The IUPAC name of 17-chloro-5,13,14,22,25-pentamethyl-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 155122514) is 17-chloro-5,13,14,22,25-pentamethyl-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.
What is the SMILES notation for 17-chloro-5,13,14,22,25-pentamethyl-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?
The canonical SMILES for 17-chloro-5,13,14,22,25-pentamethyl-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 is Cc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCC(C)c1c(C(=O)O)n(C)c3c-2c(Cl)ccc13.
What is the InChIKey of 17-chloro-5,13,14,22,25-pentamethyl-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?
The InChIKey is MWNYEUQEDLHZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN5O3S2/c1-20-12-13-45-30-16-25(14-22-8-6-7-9-26(22)30)47-18-24-15-23(38-42(24)5)17-46-19-29-32(21(2)41(4)39-29)33-28(37)11-10-27-31(20)35(36(43)44)40(3)34(27)33/h6-11,14-16,20H,12-13,17-19H2,1-5H3,(H,43,44).
What are the key properties of 17-chloro-5,13,14,22,25-pentamethyl-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?
17-chloro-5,13,14,22,25-pentamethyl-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 has a molecular weight of 686.30 g/mol, XLogP of 8.74, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17-chloro-5,13,14,22,25-pentamethyl-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 is sourced from PubChem (CID 155122514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).