17,33-dichloro-34-fluoro-13-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid

C40H42Cl2FN5O5S — CID 171357960

IUPAC17,33-dichloro-34-fluoro-13-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid
SMILESCOCCOCCn1nc2c(c1C)-c1c(Cl)ccc3c1c(C)c(C(=O)O)n3CCCOc1cc(cc3c(F)c(Cl)ccc13)CCc1cc(nn1C)CSC2
InChIInChI=1S/C40H42Cl2FN5O5S/c1-23-35-33-11-10-30(41)37(35)36-24(2)48(13-15-52-17-16-51-4)45-32(36)22-54-21-26-20-27(46(3)44-26)7-6-25-18-29-28(8-9-31(42)38(29)43)34(19-25)53-14-5-12-47(33)39(23)40(49)50/h8-11,18-20H,5-7,12-17,21-22H2,1-4H3,(H,49,50)
InChIKeyVURAYLSMFLQNMM-UHFFFAOYSA-N
MW794.78 g/mol
LogP8.82
Rot. Bonds7

About 17,33-dichloro-34-fluoro-13-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid

17,33-dichloro-34-fluoro-13-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid (PubChem CID 171357960) has the molecular formula C40H42Cl2FN5O5S and a molecular weight of 794.78 g/mol. Its IUPAC name is 17,33-dichloro-34-fluoro-13-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid.

Molecular Properties

Compound Name17,33-dichloro-34-fluoro-13-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid
PubChem CID171357960
Molecular FormulaC40H42Cl2FN5O5S
Molecular Weight794.78 g/mol
Exact Mass793.23
IUPAC Name17,33-dichloro-34-fluoro-13-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid
SMILESCOCCOCCn1nc2c(c1C)-c1c(Cl)ccc3c1c(C)c(C(=O)O)n3CCCOc1cc(cc3c(F)c(Cl)ccc13)CCc1cc(nn1C)CSC2
InChIInChI=1S/C40H42Cl2FN5O5S/c1-23-35-33-11-10-30(41)37(35)36-24(2)48(13-15-52-17-16-51-4)45-32(36)22-54-21-26-20-27(46(3)44-26)7-6-25-18-29-28(8-9-31(42)38(29)43)34(19-25)53-14-5-12-47(33)39(23)40(49)50/h8-11,18-20H,5-7,12-17,21-22H2,1-4H3,(H,49,50)
InChIKeyVURAYLSMFLQNMM-UHFFFAOYSA-N
XLogP8.82
TPSA105.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.78
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 17,33-dichloro-34-fluoro-13-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-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
US11440923, Example 47
CID 142591867
(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 17,33-dichloro-34-fluoro-13-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid?
The IUPAC name of 17,33-dichloro-34-fluoro-13-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid (CID 171357960) is 17,33-dichloro-34-fluoro-13-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid.
What is the SMILES notation for 17,33-dichloro-34-fluoro-13-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid?
The canonical SMILES for 17,33-dichloro-34-fluoro-13-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid is COCCOCCn1nc2c(c1C)-c1c(Cl)ccc3c1c(C)c(C(=O)O)n3CCCOc1cc(cc3c(F)c(Cl)ccc13)CCc1cc(nn1C)CSC2.
What is the InChIKey of 17,33-dichloro-34-fluoro-13-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid?
The InChIKey is VURAYLSMFLQNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42Cl2FN5O5S/c1-23-35-33-11-10-30(41)37(35)36-24(2)48(13-15-52-17-16-51-4)45-32(36)22-54-21-26-20-27(46(3)44-26)7-6-25-18-29-28(8-9-31(42)38(29)43)34(19-25)53-14-5-12-47(33)39(23)40(49)50/h8-11,18-20H,5-7,12-17,21-22H2,1-4H3,(H,49,50).
What are the key properties of 17,33-dichloro-34-fluoro-13-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid?
17,33-dichloro-34-fluoro-13-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid has a molecular weight of 794.78 g/mol, XLogP of 8.82, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 17,33-dichloro-34-fluoro-13-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid is sourced from PubChem (CID 171357960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).