22-(acetamidomethyl)-17-chloro-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid

C37H37ClN6O4S2 — CID 165025996

About 22-(acetamidomethyl)-17-chloro-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid

22-(acetamidomethyl)-17-chloro-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid (PubChem CID 165025996) has the molecular formula C37H37ClN6O4S2 and a molecular weight of 729.33 g/mol. Its IUPAC name is 22-(acetamidomethyl)-17-chloro-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid.

Molecular Properties

• Compound Name: 22-(acetamidomethyl)-17-chloro-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid
• PubChem CID: 165025996
• Molecular Formula: C37H37ClN6O4S2
• Molecular Weight: 729.33 g/mol
• Exact Mass: 728.20
• IUPAC Name: 22-(acetamidomethyl)-17-chloro-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid
• SMILES: CC(=O)NCc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn(C)c1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCC2
• InChI: InChI=1S/C37H37ClN6O4S2/c1-21-33-30(41-42(21)3)20-49-18-24-15-25(43(4)40-24)19-50-26-14-23-8-5-6-9-27(23)32(16-26)48-13-7-12-44-31-11-10-29(38)35(33)34(31)28(17-39-22(2)45)36(44)37(46)47/h5-6,8-11,14-16H,7,12-13,17-20H2,1-4H3,(H,39,45)(H,46,47)
• InChIKey: LWWKLTSRSHQPNT-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 116.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.33
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-(acetamidomethyl)-17-chloro-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid?

The IUPAC name of 22-(acetamidomethyl)-17-chloro-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid (CID 165025996) is 22-(acetamidomethyl)-17-chloro-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid.

What is the SMILES notation for 22-(acetamidomethyl)-17-chloro-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid?

The canonical SMILES for 22-(acetamidomethyl)-17-chloro-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid is CC(=O)NCc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn(C)c1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCC2.

What is the InChIKey of 22-(acetamidomethyl)-17-chloro-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid?

The InChIKey is LWWKLTSRSHQPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClN6O4S2/c1-21-33-30(41-42(21)3)20-49-18-24-15-25(43(4)40-24)19-50-26-14-23-8-5-6-9-27(23)32(16-26)48-13-7-12-44-31-11-10-29(38)35(33)34(31)28(17-39-22(2)45)36(44)37(46)47/h5-6,8-11,14-16H,7,12-13,17-20H2,1-4H3,(H,39,45)(H,46,47).

What are the key properties of 22-(acetamidomethyl)-17-chloro-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid?

22-(acetamidomethyl)-17-chloro-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid has a molecular weight of 729.33 g/mol, XLogP of 7.73, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(acetamidomethyl)-17-chloro-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid is sourced from PubChem (CID 165025996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).