(11Z)-14-chloro-5,12,19-trimethyl-11-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4(35),6,11,13,15,17,20,26(34),27,29,31-dodecaene-20-carboxylic acid

C36H38ClN5O3S2 — CID 167061158

About (11Z)-14-chloro-5,12,19-trimethyl-11-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4(35),6,11,13,15,17,20,26(34),27,29,31-dodecaene-20-carboxylic acid

(11Z)-14-chloro-5,12,19-trimethyl-11-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4(35),6,11,13,15,17,20,26(34),27,29,31-dodecaene-20-carboxylic acid (PubChem CID 167061158) has the molecular formula C36H38ClN5O3S2 and a molecular weight of 688.32 g/mol. Its IUPAC name is (11Z)-14-chloro-5,12,19-trimethyl-11-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4(35),6,11,13,15,17,20,26(34),27,29,31-dodecaene-20-carboxylic acid.

Molecular Properties

• Compound Name: (11Z)-14-chloro-5,12,19-trimethyl-11-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4(35),6,11,13,15,17,20,26(34),27,29,31-dodecaene-20-carboxylic acid
• PubChem CID: 167061158
• Molecular Formula: C36H38ClN5O3S2
• Molecular Weight: 688.32 g/mol
• Exact Mass: 687.21
• IUPAC Name: (11Z)-14-chloro-5,12,19-trimethyl-11-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4(35),6,11,13,15,17,20,26(34),27,29,31-dodecaene-20-carboxylic acid
• SMILES: CN/N=C(C)\C1=C(\C)c2c(Cl)ccc3c(c(C(=O)O)n(C)c23)CCCOc2cc(cc3ccccc23)SCc2cc(nn2C)CSC1
• InChI: InChI=1S/C36H38ClN5O3S2/c1-21-30(22(2)39-38-3)20-46-18-24-16-25(42(5)40-24)19-47-26-15-23-9-6-7-10-27(23)32(17-26)45-14-8-11-28-29-12-13-31(37)33(21)34(29)41(4)35(28)36(43)44/h6-7,9-10,12-13,15-17,38H,8,11,14,18-20H2,1-5H3,(H,43,44)/b30-21-,39-22-
• InChIKey: ZANFGSLPOCGTMS-FBNUSFOCSA-N
• XLogP: 8.34
• TPSA: 93.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.32
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
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 (11Z)-14-chloro-5,12,19-trimethyl-11-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4(35),6,11,13,15,17,20,26(34),27,29,31-dodecaene-20-carboxylic acid?

The IUPAC name of (11Z)-14-chloro-5,12,19-trimethyl-11-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4(35),6,11,13,15,17,20,26(34),27,29,31-dodecaene-20-carboxylic acid (CID 167061158) is (11Z)-14-chloro-5,12,19-trimethyl-11-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4(35),6,11,13,15,17,20,26(34),27,29,31-dodecaene-20-carboxylic acid.

What is the SMILES notation for (11Z)-14-chloro-5,12,19-trimethyl-11-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4(35),6,11,13,15,17,20,26(34),27,29,31-dodecaene-20-carboxylic acid?

The canonical SMILES for (11Z)-14-chloro-5,12,19-trimethyl-11-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4(35),6,11,13,15,17,20,26(34),27,29,31-dodecaene-20-carboxylic acid is CN/N=C(C)\C1=C(\C)c2c(Cl)ccc3c(c(C(=O)O)n(C)c23)CCCOc2cc(cc3ccccc23)SCc2cc(nn2C)CSC1.

What is the InChIKey of (11Z)-14-chloro-5,12,19-trimethyl-11-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4(35),6,11,13,15,17,20,26(34),27,29,31-dodecaene-20-carboxylic acid?

The InChIKey is ZANFGSLPOCGTMS-FBNUSFOCSA-N. The full InChI is InChI=1S/C36H38ClN5O3S2/c1-21-30(22(2)39-38-3)20-46-18-24-16-25(42(5)40-24)19-47-26-15-23-9-6-7-10-27(23)32(17-26)45-14-8-11-28-29-12-13-31(37)33(21)34(29)41(4)35(28)36(43)44/h6-7,9-10,12-13,15-17,38H,8,11,14,18-20H2,1-5H3,(H,43,44)/b30-21-,39-22-.

What are the key properties of (11Z)-14-chloro-5,12,19-trimethyl-11-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4(35),6,11,13,15,17,20,26(34),27,29,31-dodecaene-20-carboxylic acid?

(11Z)-14-chloro-5,12,19-trimethyl-11-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4(35),6,11,13,15,17,20,26(34),27,29,31-dodecaene-20-carboxylic acid has a molecular weight of 688.32 g/mol, XLogP of 8.34, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z)-14-chloro-5,12,19-trimethyl-11-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]-25-oxa-2,9-dithia-5,6,19-triazahexacyclo[24.7.1.14,7.013,18.017,21.027,32]pentatriaconta-1(33),4(35),6,11,13,15,17,20,26(34),27,29,31-dodecaene-20-carboxylic acid is sourced from PubChem (CID 167061158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).