17-fluoro-12,14,22-trimethyl-5-(2-methylpropyl)-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(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid

C38H40FN5O3S2 — CID 155122602

IUPAC17-fluoro-12,14,22-trimethyl-5-(2-methylpropyl)-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(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
SMILESCc1nn(C)c2c1-c1c(F)ccc3c(c(C(=O)O)n(C)c13)CCCOc1cc(cc3ccccc13)SCc1cc(nn1CC(C)C)CSC2
InChIInChI=1S/C38H40FN5O3S2/c1-22(2)18-44-26-16-25(41-44)19-48-21-32-34(23(3)40-43(32)5)35-31(39)13-12-30-29(37(38(45)46)42(4)36(30)35)11-8-14-47-33-17-27(49-20-26)15-24-9-6-7-10-28(24)33/h6-7,9-10,12-13,15-17,22H,8,11,14,18-21H2,1-5H3,(H,45,46)
InChIKeyNNKNXAFUQYSUSG-UHFFFAOYSA-N
MW697.90 g/mol
LogP8.78
Rot. Bonds3

About 17-fluoro-12,14,22-trimethyl-5-(2-methylpropyl)-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(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid

17-fluoro-12,14,22-trimethyl-5-(2-methylpropyl)-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(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid (PubChem CID 155122602) has the molecular formula C38H40FN5O3S2 and a molecular weight of 697.90 g/mol. Its IUPAC name is 17-fluoro-12,14,22-trimethyl-5-(2-methylpropyl)-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(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid.

Molecular Properties

Compound Name17-fluoro-12,14,22-trimethyl-5-(2-methylpropyl)-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(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
PubChem CID155122602
Molecular FormulaC38H40FN5O3S2
Molecular Weight697.90 g/mol
Exact Mass697.26
IUPAC Name17-fluoro-12,14,22-trimethyl-5-(2-methylpropyl)-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(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
SMILESCc1nn(C)c2c1-c1c(F)ccc3c(c(C(=O)O)n(C)c13)CCCOc1cc(cc3ccccc13)SCc1cc(nn1CC(C)C)CSC2
InChIInChI=1S/C38H40FN5O3S2/c1-22(2)18-44-26-16-25(41-44)19-48-21-32-34(23(3)40-43(32)5)35-31(39)13-12-30-29(37(38(45)46)42(4)36(30)35)11-8-14-47-33-17-27(49-20-26)15-24-9-6-7-10-28(24)33/h6-7,9-10,12-13,15-17,22H,8,11,14,18-21H2,1-5H3,(H,45,46)
InChIKeyNNKNXAFUQYSUSG-UHFFFAOYSA-N
XLogP8.78
TPSA87.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.90
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 17-fluoro-12,14,22-trimethyl-5-(2-methylpropyl)-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(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-fluoro-12,14,22-trimethyl-5-(2-methylpropyl)-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(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid?
The IUPAC name of 17-fluoro-12,14,22-trimethyl-5-(2-methylpropyl)-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(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid (CID 155122602) is 17-fluoro-12,14,22-trimethyl-5-(2-methylpropyl)-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(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid.
What is the SMILES notation for 17-fluoro-12,14,22-trimethyl-5-(2-methylpropyl)-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(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid?
The canonical SMILES for 17-fluoro-12,14,22-trimethyl-5-(2-methylpropyl)-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(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid is Cc1nn(C)c2c1-c1c(F)ccc3c(c(C(=O)O)n(C)c13)CCCOc1cc(cc3ccccc13)SCc1cc(nn1CC(C)C)CSC2.
What is the InChIKey of 17-fluoro-12,14,22-trimethyl-5-(2-methylpropyl)-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(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid?
The InChIKey is NNKNXAFUQYSUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40FN5O3S2/c1-22(2)18-44-26-16-25(41-44)19-48-21-32-34(23(3)40-43(32)5)35-31(39)13-12-30-29(37(38(45)46)42(4)36(30)35)11-8-14-47-33-17-27(49-20-26)15-24-9-6-7-10-28(24)33/h6-7,9-10,12-13,15-17,22H,8,11,14,18-21H2,1-5H3,(H,45,46).
What are the key properties of 17-fluoro-12,14,22-trimethyl-5-(2-methylpropyl)-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(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid?
17-fluoro-12,14,22-trimethyl-5-(2-methylpropyl)-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(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid has a molecular weight of 697.90 g/mol, XLogP of 8.78, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17-fluoro-12,14,22-trimethyl-5-(2-methylpropyl)-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(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid is sourced from PubChem (CID 155122602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).