17-chloro-5,12,22-trimethyl-14-[(4-piperazin-1-ylphenoxy)methyl]-28-oxa-2-thia-5,6,9,12,13,22,31-heptazaheptacyclo[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(35)-undecaene-23-carboxylic acid

C44H50ClN9O4S — CID 142439798

About 17-chloro-5,12,22-trimethyl-14-[(4-piperazin-1-ylphenoxy)methyl]-28-oxa-2-thia-5,6,9,12,13,22,31-heptazaheptacyclo[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(35)-undecaene-23-carboxylic acid

17-chloro-5,12,22-trimethyl-14-[(4-piperazin-1-ylphenoxy)methyl]-28-oxa-2-thia-5,6,9,12,13,22,31-heptazaheptacyclo[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(35)-undecaene-23-carboxylic acid (PubChem CID 142439798) has the molecular formula C44H50ClN9O4S and a molecular weight of 836.46 g/mol. Its IUPAC name is 17-chloro-5,12,22-trimethyl-14-[(4-piperazin-1-ylphenoxy)methyl]-28-oxa-2-thia-5,6,9,12,13,22,31-heptazaheptacyclo[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(35)-undecaene-23-carboxylic acid.

Molecular Properties

• Compound Name: 17-chloro-5,12,22-trimethyl-14-[(4-piperazin-1-ylphenoxy)methyl]-28-oxa-2-thia-5,6,9,12,13,22,31-heptazaheptacyclo[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(35)-undecaene-23-carboxylic acid
• PubChem CID: 142439798
• Molecular Formula: C44H50ClN9O4S
• Molecular Weight: 836.46 g/mol
• Exact Mass: 835.34
• IUPAC Name: 17-chloro-5,12,22-trimethyl-14-[(4-piperazin-1-ylphenoxy)methyl]-28-oxa-2-thia-5,6,9,12,13,22,31-heptazaheptacyclo[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(35)-undecaene-23-carboxylic acid
• SMILES: Cn1nc2cc1CSc1cc3c(c(c1)OCCCc1c(C(=O)O)n(C)c4c(c(Cl)ccc14)-c1c(COc4ccc(N5CCNCC5)cc4)nn(C)c1CNC2)NCCC3
• InChI: InChI=1S/C44H50ClN9O4S/c1-51-42-34-12-13-35(45)39(42)40-36(25-58-31-10-8-29(9-11-31)54-17-15-46-16-18-54)50-53(3)37(40)24-47-23-28-21-30(52(2)49-28)26-59-32-20-27-6-4-14-48-41(27)38(22-32)57-19-5-7-33(34)43(51)44(55)56/h8-13,20-22,46-48H,4-7,14-19,23-26H2,1-3H3,(H,55,56)
• InChIKey: KMUARTGFWDIQKS-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 135.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.46
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-chloro-5,12,22-trimethyl-14-[(4-piperazin-1-ylphenoxy)methyl]-28-oxa-2-thia-5,6,9,12,13,22,31-heptazaheptacyclo[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(35)-undecaene-23-carboxylic acid?

The IUPAC name of 17-chloro-5,12,22-trimethyl-14-[(4-piperazin-1-ylphenoxy)methyl]-28-oxa-2-thia-5,6,9,12,13,22,31-heptazaheptacyclo[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(35)-undecaene-23-carboxylic acid (CID 142439798) is 17-chloro-5,12,22-trimethyl-14-[(4-piperazin-1-ylphenoxy)methyl]-28-oxa-2-thia-5,6,9,12,13,22,31-heptazaheptacyclo[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(35)-undecaene-23-carboxylic acid.

What is the SMILES notation for 17-chloro-5,12,22-trimethyl-14-[(4-piperazin-1-ylphenoxy)methyl]-28-oxa-2-thia-5,6,9,12,13,22,31-heptazaheptacyclo[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(35)-undecaene-23-carboxylic acid?

The canonical SMILES for 17-chloro-5,12,22-trimethyl-14-[(4-piperazin-1-ylphenoxy)methyl]-28-oxa-2-thia-5,6,9,12,13,22,31-heptazaheptacyclo[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(35)-undecaene-23-carboxylic acid is Cn1nc2cc1CSc1cc3c(c(c1)OCCCc1c(C(=O)O)n(C)c4c(c(Cl)ccc14)-c1c(COc4ccc(N5CCNCC5)cc4)nn(C)c1CNC2)NCCC3.

What is the InChIKey of 17-chloro-5,12,22-trimethyl-14-[(4-piperazin-1-ylphenoxy)methyl]-28-oxa-2-thia-5,6,9,12,13,22,31-heptazaheptacyclo[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(35)-undecaene-23-carboxylic acid?

The InChIKey is KMUARTGFWDIQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50ClN9O4S/c1-51-42-34-12-13-35(45)39(42)40-36(25-58-31-10-8-29(9-11-31)54-17-15-46-16-18-54)50-53(3)37(40)24-47-23-28-21-30(52(2)49-28)26-59-32-20-27-6-4-14-48-41(27)38(22-32)57-19-5-7-33(34)43(51)44(55)56/h8-13,20-22,46-48H,4-7,14-19,23-26H2,1-3H3,(H,55,56).

What are the key properties of 17-chloro-5,12,22-trimethyl-14-[(4-piperazin-1-ylphenoxy)methyl]-28-oxa-2-thia-5,6,9,12,13,22,31-heptazaheptacyclo[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(35)-undecaene-23-carboxylic acid?

17-chloro-5,12,22-trimethyl-14-[(4-piperazin-1-ylphenoxy)methyl]-28-oxa-2-thia-5,6,9,12,13,22,31-heptazaheptacyclo[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(35)-undecaene-23-carboxylic acid has a molecular weight of 836.46 g/mol, XLogP of 6.92, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-5,12,22-trimethyl-14-[(4-piperazin-1-ylphenoxy)methyl]-28-oxa-2-thia-5,6,9,12,13,22,31-heptazaheptacyclo[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(35)-undecaene-23-carboxylic acid is sourced from PubChem (CID 142439798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).