17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),16,18,20,23,29(37),30(35),31,33-dodecaene-23-carboxylic acid

C39H43ClFN5O5S — CID 162363565

IUPAC17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),16,18,20,23,29(37),30(35),31,33-dodecaene-23-carboxylic acid
SMILESCOCCOCC1NN(C)C2=C1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(C)c3c2c(Cl)ccc13
InChIInChI=1S/C39H43ClFN5O5S/c1-44-36-30-11-12-32(40)35(36)37-31(33(43-46(37)3)20-50-15-14-49-4)22-52-21-26-19-27(45(2)42-26)9-7-23-16-24-18-25(41)8-10-28(24)34(17-23)51-13-5-6-29(30)38(44)39(47)48/h8,10-12,16-19,33,43H,5-7,9,13-15,20-22H2,1-4H3,(H,47,48)
InChIKeyDUHPNUYYZKVVGI-UHFFFAOYSA-N
MW748.32 g/mol
LogP6.79
Rot. Bonds6

About 17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),16,18,20,23,29(37),30(35),31,33-dodecaene-23-carboxylic acid

17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),16,18,20,23,29(37),30(35),31,33-dodecaene-23-carboxylic acid (PubChem CID 162363565) has the molecular formula C39H43ClFN5O5S and a molecular weight of 748.32 g/mol. Its IUPAC name is 17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),16,18,20,23,29(37),30(35),31,33-dodecaene-23-carboxylic acid.

Molecular Properties

Compound Name17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),16,18,20,23,29(37),30(35),31,33-dodecaene-23-carboxylic acid
PubChem CID162363565
Molecular FormulaC39H43ClFN5O5S
Molecular Weight748.32 g/mol
Exact Mass747.27
IUPAC Name17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),16,18,20,23,29(37),30(35),31,33-dodecaene-23-carboxylic acid
SMILESCOCCOCC1NN(C)C2=C1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(C)c3c2c(Cl)ccc13
InChIInChI=1S/C39H43ClFN5O5S/c1-44-36-30-11-12-32(40)35(36)37-31(33(43-46(37)3)20-50-15-14-49-4)22-52-21-26-19-27(45(2)42-26)9-7-23-16-24-18-25(41)8-10-28(24)34(17-23)51-13-5-6-29(30)38(44)39(47)48/h8,10-12,16-19,33,43H,5-7,9,13-15,20-22H2,1-4H3,(H,47,48)
InChIKeyDUHPNUYYZKVVGI-UHFFFAOYSA-N
XLogP6.79
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.32
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),16,18,20,23,29(37),30(35),31,33-dodecaene-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
US11440923, Example 47
CID 142591867
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 15
CID 142591079
US11447504, Example 31
CID 142591090
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

Frequently Asked Questions

What is the IUPAC name of 17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),16,18,20,23,29(37),30(35),31,33-dodecaene-23-carboxylic acid?
The IUPAC name of 17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),16,18,20,23,29(37),30(35),31,33-dodecaene-23-carboxylic acid (CID 162363565) is 17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),16,18,20,23,29(37),30(35),31,33-dodecaene-23-carboxylic acid.
What is the SMILES notation for 17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),16,18,20,23,29(37),30(35),31,33-dodecaene-23-carboxylic acid?
The canonical SMILES for 17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),16,18,20,23,29(37),30(35),31,33-dodecaene-23-carboxylic acid is COCCOCC1NN(C)C2=C1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(C)c3c2c(Cl)ccc13.
What is the InChIKey of 17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),16,18,20,23,29(37),30(35),31,33-dodecaene-23-carboxylic acid?
The InChIKey is DUHPNUYYZKVVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43ClFN5O5S/c1-44-36-30-11-12-32(40)35(36)37-31(33(43-46(37)3)20-50-15-14-49-4)22-52-21-26-19-27(45(2)42-26)9-7-23-16-24-18-25(41)8-10-28(24)34(17-23)51-13-5-6-29(30)38(44)39(47)48/h8,10-12,16-19,33,43H,5-7,9,13-15,20-22H2,1-4H3,(H,47,48).
What are the key properties of 17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),16,18,20,23,29(37),30(35),31,33-dodecaene-23-carboxylic acid?
17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),16,18,20,23,29(37),30(35),31,33-dodecaene-23-carboxylic acid has a molecular weight of 748.32 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),16,18,20,23,29(37),30(35),31,33-dodecaene-23-carboxylic acid is sourced from PubChem (CID 162363565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).