(11E,14E)-17-chloro-5,14,22-trimethyl-13-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid

C37H40ClN5O3S2 — CID 155691748

About (11E,14E)-17-chloro-5,14,22-trimethyl-13-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid

(11E,14E)-17-chloro-5,14,22-trimethyl-13-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid (PubChem CID 155691748) has the molecular formula C37H40ClN5O3S2 and a molecular weight of 702.35 g/mol. Its IUPAC name is (11E,14E)-17-chloro-5,14,22-trimethyl-13-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid.

Molecular Properties

• Compound Name: (11E,14E)-17-chloro-5,14,22-trimethyl-13-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
• PubChem CID: 155691748
• Molecular Formula: C37H40ClN5O3S2
• Molecular Weight: 702.35 g/mol
• Exact Mass: 701.23
• IUPAC Name: (11E,14E)-17-chloro-5,14,22-trimethyl-13-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
• SMILES: C/C1=C\c2c(Cl)ccc3c(c(C(=O)O)n(C)c23)CCCOc2cc(cc3ccccc23)SCc2cc(nn2C)CSC/C=N\N1C(C)C
• InChI: InChI=1S/C37H40ClN5O3S2/c1-23(2)43-24(3)17-32-33(38)13-12-31-30(36(37(44)45)41(4)35(31)32)11-8-15-46-34-20-28(18-25-9-6-7-10-29(25)34)48-22-27-19-26(40-42(27)5)21-47-16-14-39-43/h6-7,9-10,12-14,17-20,23H,8,11,15-16,21-22H2,1-5H3,(H,44,45)/b24-17+,39-14-
• InChIKey: WHKVTEPHLSCFFK-QEWLDTRKSA-N
• XLogP: 9.02
• TPSA: 84.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.35
LogP ≤ 5	9.02
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 (11E,14E)-17-chloro-5,14,22-trimethyl-13-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid?

The IUPAC name of (11E,14E)-17-chloro-5,14,22-trimethyl-13-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid (CID 155691748) is (11E,14E)-17-chloro-5,14,22-trimethyl-13-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid.

What is the SMILES notation for (11E,14E)-17-chloro-5,14,22-trimethyl-13-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid?

The canonical SMILES for (11E,14E)-17-chloro-5,14,22-trimethyl-13-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid is C/C1=C\c2c(Cl)ccc3c(c(C(=O)O)n(C)c23)CCCOc2cc(cc3ccccc23)SCc2cc(nn2C)CSC/C=N\N1C(C)C.

What is the InChIKey of (11E,14E)-17-chloro-5,14,22-trimethyl-13-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid?

The InChIKey is WHKVTEPHLSCFFK-QEWLDTRKSA-N. The full InChI is InChI=1S/C37H40ClN5O3S2/c1-23(2)43-24(3)17-32-33(38)13-12-31-30(36(37(44)45)41(4)35(31)32)11-8-15-46-34-20-28(18-25-9-6-7-10-29(25)34)48-22-27-19-26(40-42(27)5)21-47-16-14-39-43/h6-7,9-10,12-14,17-20,23H,8,11,15-16,21-22H2,1-5H3,(H,44,45)/b24-17+,39-14-.

What are the key properties of (11E,14E)-17-chloro-5,14,22-trimethyl-13-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid?

(11E,14E)-17-chloro-5,14,22-trimethyl-13-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid has a molecular weight of 702.35 g/mol, XLogP of 9.02, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11E,14E)-17-chloro-5,14,22-trimethyl-13-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid is sourced from PubChem (CID 155691748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).