(25R)-17-chloro-5,13,14,22,25,33-hexamethyl-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(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid

C37H38ClN5O3S2 — CID 165009287

About (25R)-17-chloro-5,13,14,22,25,33-hexamethyl-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(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid

(25R)-17-chloro-5,13,14,22,25,33-hexamethyl-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(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid (PubChem CID 165009287) has the molecular formula C37H38ClN5O3S2 and a molecular weight of 700.33 g/mol. Its IUPAC name is (25R)-17-chloro-5,13,14,22,25,33-hexamethyl-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(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid.

Molecular Properties

• Compound Name: (25R)-17-chloro-5,13,14,22,25,33-hexamethyl-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(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid
• PubChem CID: 165009287
• Molecular Formula: C37H38ClN5O3S2
• Molecular Weight: 700.33 g/mol
• Exact Mass: 699.21
• IUPAC Name: (25R)-17-chloro-5,13,14,22,25,33-hexamethyl-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(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid
• SMILES: Cc1ccc2c3cc(cc2c1)SCc1cc(nn1C)CSCc1nn(C)c(C)c1-c1c(Cl)ccc2c(c(C(=O)O)n(C)c12)[C@H](C)CCO3
• InChI: InChI=1S/C37H38ClN5O3S2/c1-20-7-8-27-23(13-20)14-26-16-31(27)46-12-11-21(2)32-28-9-10-29(38)34(35(28)41(4)36(32)37(44)45)33-22(3)42(5)40-30(33)19-47-17-24-15-25(18-48-26)43(6)39-24/h7-10,13-16,21H,11-12,17-19H2,1-6H3,(H,44,45)/t21-/m1/s1
• InChIKey: ZLQUKIXCJYORDQ-OAQYLSRUSA-N
• XLogP: 9.05
• TPSA: 87.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.33
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (25R)-17-chloro-5,13,14,22,25,33-hexamethyl-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(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid?

The IUPAC name of (25R)-17-chloro-5,13,14,22,25,33-hexamethyl-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(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid (CID 165009287) is (25R)-17-chloro-5,13,14,22,25,33-hexamethyl-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(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid.

What is the SMILES notation for (25R)-17-chloro-5,13,14,22,25,33-hexamethyl-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(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid?

The canonical SMILES for (25R)-17-chloro-5,13,14,22,25,33-hexamethyl-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(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid is Cc1ccc2c3cc(cc2c1)SCc1cc(nn1C)CSCc1nn(C)c(C)c1-c1c(Cl)ccc2c(c(C(=O)O)n(C)c12)[C@H](C)CCO3.

What is the InChIKey of (25R)-17-chloro-5,13,14,22,25,33-hexamethyl-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(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid?

The InChIKey is ZLQUKIXCJYORDQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C37H38ClN5O3S2/c1-20-7-8-27-23(13-20)14-26-16-31(27)46-12-11-21(2)32-28-9-10-29(38)34(35(28)41(4)36(32)37(44)45)33-22(3)42(5)40-30(33)19-47-17-24-15-25(18-48-26)43(6)39-24/h7-10,13-16,21H,11-12,17-19H2,1-6H3,(H,44,45)/t21-/m1/s1.

What are the key properties of (25R)-17-chloro-5,13,14,22,25,33-hexamethyl-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(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid?

(25R)-17-chloro-5,13,14,22,25,33-hexamethyl-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(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid has a molecular weight of 700.33 g/mol, XLogP of 9.05, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (25R)-17-chloro-5,13,14,22,25,33-hexamethyl-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(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid is sourced from PubChem (CID 165009287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).