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

C34H31ClFN5O3S2 — CID 164964333

IUPAC17-chloro-33-fluoro-5,13,14-trimethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid
SMILESCc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCCn1c(C(=O)O)cc3c-2c(Cl)ccc31
InChIInChI=1S/C34H31ClFN5O3S2/c1-19-32-28(38-39(19)2)18-45-16-22-13-23(40(3)37-22)17-46-24-12-20-11-21(36)5-6-25(20)31(14-24)44-10-4-9-41-29-8-7-27(35)33(32)26(29)15-30(41)34(42)43/h5-8,11-15H,4,9-10,16-18H2,1-3H3,(H,42,43)
InChIKeyCGSDFTDJGKNIQO-UHFFFAOYSA-N
MW676.24 g/mol
LogP8.24
Rot. Bonds1

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

17-chloro-33-fluoro-5,13,14-trimethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid (PubChem CID 164964333) has the molecular formula C34H31ClFN5O3S2 and a molecular weight of 676.24 g/mol. Its IUPAC name is 17-chloro-33-fluoro-5,13,14-trimethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid.

Molecular Properties

Compound Name17-chloro-33-fluoro-5,13,14-trimethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid
PubChem CID164964333
Molecular FormulaC34H31ClFN5O3S2
Molecular Weight676.24 g/mol
Exact Mass675.15
IUPAC Name17-chloro-33-fluoro-5,13,14-trimethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid
SMILESCc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCCn1c(C(=O)O)cc3c-2c(Cl)ccc31
InChIInChI=1S/C34H31ClFN5O3S2/c1-19-32-28(38-39(19)2)18-45-16-22-13-23(40(3)37-22)17-46-24-12-20-11-21(36)5-6-25(20)31(14-24)44-10-4-9-41-29-8-7-27(35)33(32)26(29)15-30(41)34(42)43/h5-8,11-15H,4,9-10,16-18H2,1-3H3,(H,42,43)
InChIKeyCGSDFTDJGKNIQO-UHFFFAOYSA-N
XLogP8.24
TPSA87.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.24
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 17-chloro-33-fluoro-5,13,14-trimethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-chloro-33-fluoro-5,13,14-trimethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid?
The IUPAC name of 17-chloro-33-fluoro-5,13,14-trimethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid (CID 164964333) is 17-chloro-33-fluoro-5,13,14-trimethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid.
What is the SMILES notation for 17-chloro-33-fluoro-5,13,14-trimethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid?
The canonical SMILES for 17-chloro-33-fluoro-5,13,14-trimethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid is Cc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCCn1c(C(=O)O)cc3c-2c(Cl)ccc31.
What is the InChIKey of 17-chloro-33-fluoro-5,13,14-trimethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid?
The InChIKey is CGSDFTDJGKNIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClFN5O3S2/c1-19-32-28(38-39(19)2)18-45-16-22-13-23(40(3)37-22)17-46-24-12-20-11-21(36)5-6-25(20)31(14-24)44-10-4-9-41-29-8-7-27(35)33(32)26(29)15-30(41)34(42)43/h5-8,11-15H,4,9-10,16-18H2,1-3H3,(H,42,43).
What are the key properties of 17-chloro-33-fluoro-5,13,14-trimethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid?
17-chloro-33-fluoro-5,13,14-trimethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid has a molecular weight of 676.24 g/mol, XLogP of 8.24, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17-chloro-33-fluoro-5,13,14-trimethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid is sourced from PubChem (CID 164964333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).