(11E)-14-chloro-11-[ethyl-[(E)-ethylideneamino]amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid

C36H37ClFN5O3S2 — CID 172988767

About (11E)-14-chloro-11-[ethyl-[(E)-ethylideneamino]amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid

(11E)-14-chloro-11-[ethyl-[(E)-ethylideneamino]amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid (PubChem CID 172988767) has the molecular formula C36H37ClFN5O3S2 and a molecular weight of 706.31 g/mol. Its IUPAC name is (11E)-14-chloro-11-[ethyl-[(E)-ethylideneamino]amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid.

Molecular Properties

• Compound Name: (11E)-14-chloro-11-[ethyl-[(E)-ethylideneamino]amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid
• PubChem CID: 172988767
• Molecular Formula: C36H37ClFN5O3S2
• Molecular Weight: 706.31 g/mol
• Exact Mass: 705.20
• IUPAC Name: (11E)-14-chloro-11-[ethyl-[(E)-ethylideneamino]amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid
• SMILES: C/C=N/N(CC)/C1=C\c2c(Cl)ccc3c(c(C(=O)O)n(C)c23)CCCOc2cc(cc3cc(F)ccc23)SCc2cc(nn2C)CSC1
• InChI: InChI=1S/C36H37ClFN5O3S2/c1-5-39-43(6-2)26-17-31-32(37)12-11-30-29(35(36(44)45)41(3)34(30)31)8-7-13-46-33-18-27(15-22-14-23(38)9-10-28(22)33)48-21-25-16-24(19-47-20-26)40-42(25)4/h5,9-12,14-18H,6-8,13,19-21H2,1-4H3,(H,44,45)/b26-17-,39-5+
• InChIKey: LPCKSEOHUNNJNN-NLLUYUOTSA-N
• XLogP: 8.77
• TPSA: 84.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.31
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11E)-14-chloro-11-[ethyl-[(E)-ethylideneamino]amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid?

The IUPAC name of (11E)-14-chloro-11-[ethyl-[(E)-ethylideneamino]amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid (CID 172988767) is (11E)-14-chloro-11-[ethyl-[(E)-ethylideneamino]amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid.

What is the SMILES notation for (11E)-14-chloro-11-[ethyl-[(E)-ethylideneamino]amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid?

The canonical SMILES for (11E)-14-chloro-11-[ethyl-[(E)-ethylideneamino]amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid is C/C=N/N(CC)/C1=C\c2c(Cl)ccc3c(c(C(=O)O)n(C)c23)CCCOc2cc(cc3cc(F)ccc23)SCc2cc(nn2C)CSC1.

What is the InChIKey of (11E)-14-chloro-11-[ethyl-[(E)-ethylideneamino]amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid?

The InChIKey is LPCKSEOHUNNJNN-NLLUYUOTSA-N. The full InChI is InChI=1S/C36H37ClFN5O3S2/c1-5-39-43(6-2)26-17-31-32(37)12-11-30-29(35(36(44)45)41(3)34(30)31)8-7-13-46-33-18-27(15-22-14-23(38)9-10-28(22)33)48-21-25-16-24(19-47-20-26)40-42(25)4/h5,9-12,14-18H,6-8,13,19-21H2,1-4H3,(H,44,45)/b26-17-,39-5+.

What are the key properties of (11E)-14-chloro-11-[ethyl-[(E)-ethylideneamino]amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid?

(11E)-14-chloro-11-[ethyl-[(E)-ethylideneamino]amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid has a molecular weight of 706.31 g/mol, XLogP of 8.77, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11E)-14-chloro-11-[ethyl-[(E)-ethylideneamino]amino]-30-fluoro-5,19-dimethyl-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(34),4(35),6,11,13,15,17,20,26,28,30,32-dodecaene-20-carboxylic acid is sourced from PubChem (CID 172988767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).