azane;deuterium monohydride;methyl (16R,19S,21E)-16-[4-[[amino(chloro)methylidene]amino]butyl]-14,17-dioxo-12,24-dioxa-15,18-diazapentacyclo[23.8.0.02,11.03,8.028,33]tritriaconta-1(25),2(11),3,5,7,9,21,26,28,30,32-undecaene-19-carboxylate

C36H42ClN5O6 — CID 158507702

About azane;deuterium monohydride;methyl (16R,19S,21E)-16-[4-[[amino(chloro)methylidene]amino]butyl]-14,17-dioxo-12,24-dioxa-15,18-diazapentacyclo[23.8.0.02,11.03,8.028,33]tritriaconta-1(25),2(11),3,5,7,9,21,26,28,30,32-undecaene-19-carboxylate

azane;deuterium monohydride;methyl (16R,19S,21E)-16-[4-[[amino(chloro)methylidene]amino]butyl]-14,17-dioxo-12,24-dioxa-15,18-diazapentacyclo[23.8.0.02,11.03,8.028,33]tritriaconta-1(25),2(11),3,5,7,9,21,26,28,30,32-undecaene-19-carboxylate (PubChem CID 158507702) has the molecular formula C36H42ClN5O6 and a molecular weight of 677.22 g/mol. Its IUPAC name is azane;deuterium monohydride;methyl (16R,19S,21E)-16-[4-[[amino(chloro)methylidene]amino]butyl]-14,17-dioxo-12,24-dioxa-15,18-diazapentacyclo[23.8.0.02,11.03,8.028,33]tritriaconta-1(25),2(11),3,5,7,9,21,26,28,30,32-undecaene-19-carboxylate.

Molecular Properties

• Compound Name: azane;deuterium monohydride;methyl (16R,19S,21E)-16-[4-[[amino(chloro)methylidene]amino]butyl]-14,17-dioxo-12,24-dioxa-15,18-diazapentacyclo[23.8.0.02,11.03,8.028,33]tritriaconta-1(25),2(11),3,5,7,9,21,26,28,30,32-undecaene-19-carboxylate
• PubChem CID: 158507702
• Molecular Formula: C36H42ClN5O6
• Molecular Weight: 677.22 g/mol
• Exact Mass: 676.29
• IUPAC Name: azane;deuterium monohydride;methyl (16R,19S,21E)-16-[4-[[amino(chloro)methylidene]amino]butyl]-14,17-dioxo-12,24-dioxa-15,18-diazapentacyclo[23.8.0.02,11.03,8.028,33]tritriaconta-1(25),2(11),3,5,7,9,21,26,28,30,32-undecaene-19-carboxylate
• SMILES: COC(=O)[C@@H]1C/C=C/COc2ccc3ccccc3c2-c2c(ccc3ccccc23)OCC(=O)N[C@H](CCCC/N=C(/N)Cl)C(=O)N1.N.[H][2H]
• InChI: InChI=1S/C36H37ClN4O6.H3N.H2/c1-45-35(44)28-15-7-9-21-46-29-18-16-23-10-2-4-12-25(23)32(29)33-26-13-5-3-11-24(26)17-19-30(33)47-22-31(42)40-27(34(43)41-28)14-6-8-20-39-36(37)38;;/h2-5,7,9-13,16-19,27-28H,6,8,14-15,20-22H2,1H3,(H2,38,39)(H,40,42)(H,41,43);1H3;1H/b9-7+;;/t27-,28+;;/m1../s1/i;;1+1
• InChIKey: QQNUXSJMLWDOLJ-UKFZPDJKSA-N
• XLogP: 5.65
• TPSA: 176.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.22
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;deuterium monohydride;methyl (16R,19S,21E)-16-[4-[[amino(chloro)methylidene]amino]butyl]-14,17-dioxo-12,24-dioxa-15,18-diazapentacyclo[23.8.0.02,11.03,8.028,33]tritriaconta-1(25),2(11),3,5,7,9,21,26,28,30,32-undecaene-19-carboxylate?

The IUPAC name of azane;deuterium monohydride;methyl (16R,19S,21E)-16-[4-[[amino(chloro)methylidene]amino]butyl]-14,17-dioxo-12,24-dioxa-15,18-diazapentacyclo[23.8.0.02,11.03,8.028,33]tritriaconta-1(25),2(11),3,5,7,9,21,26,28,30,32-undecaene-19-carboxylate (CID 158507702) is azane;deuterium monohydride;methyl (16R,19S,21E)-16-[4-[[amino(chloro)methylidene]amino]butyl]-14,17-dioxo-12,24-dioxa-15,18-diazapentacyclo[23.8.0.02,11.03,8.028,33]tritriaconta-1(25),2(11),3,5,7,9,21,26,28,30,32-undecaene-19-carboxylate.

What is the SMILES notation for azane;deuterium monohydride;methyl (16R,19S,21E)-16-[4-[[amino(chloro)methylidene]amino]butyl]-14,17-dioxo-12,24-dioxa-15,18-diazapentacyclo[23.8.0.02,11.03,8.028,33]tritriaconta-1(25),2(11),3,5,7,9,21,26,28,30,32-undecaene-19-carboxylate?

The canonical SMILES for azane;deuterium monohydride;methyl (16R,19S,21E)-16-[4-[[amino(chloro)methylidene]amino]butyl]-14,17-dioxo-12,24-dioxa-15,18-diazapentacyclo[23.8.0.02,11.03,8.028,33]tritriaconta-1(25),2(11),3,5,7,9,21,26,28,30,32-undecaene-19-carboxylate is COC(=O)[C@@H]1C/C=C/COc2ccc3ccccc3c2-c2c(ccc3ccccc23)OCC(=O)N[C@H](CCCC/N=C(/N)Cl)C(=O)N1.N.[H][2H].

What is the InChIKey of azane;deuterium monohydride;methyl (16R,19S,21E)-16-[4-[[amino(chloro)methylidene]amino]butyl]-14,17-dioxo-12,24-dioxa-15,18-diazapentacyclo[23.8.0.02,11.03,8.028,33]tritriaconta-1(25),2(11),3,5,7,9,21,26,28,30,32-undecaene-19-carboxylate?

The InChIKey is QQNUXSJMLWDOLJ-UKFZPDJKSA-N. The full InChI is InChI=1S/C36H37ClN4O6.H3N.H2/c1-45-35(44)28-15-7-9-21-46-29-18-16-23-10-2-4-12-25(23)32(29)33-26-13-5-3-11-24(26)17-19-30(33)47-22-31(42)40-27(34(43)41-28)14-6-8-20-39-36(37)38;;/h2-5,7,9-13,16-19,27-28H,6,8,14-15,20-22H2,1H3,(H2,38,39)(H,40,42)(H,41,43);1H3;1H/b9-7+;;/t27-,28+;;/m1../s1/i;;1+1.

What are the key properties of azane;deuterium monohydride;methyl (16R,19S,21E)-16-[4-[[amino(chloro)methylidene]amino]butyl]-14,17-dioxo-12,24-dioxa-15,18-diazapentacyclo[23.8.0.02,11.03,8.028,33]tritriaconta-1(25),2(11),3,5,7,9,21,26,28,30,32-undecaene-19-carboxylate?

azane;deuterium monohydride;methyl (16R,19S,21E)-16-[4-[[amino(chloro)methylidene]amino]butyl]-14,17-dioxo-12,24-dioxa-15,18-diazapentacyclo[23.8.0.02,11.03,8.028,33]tritriaconta-1(25),2(11),3,5,7,9,21,26,28,30,32-undecaene-19-carboxylate has a molecular weight of 677.22 g/mol, XLogP of 5.65, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for azane;deuterium monohydride;methyl (16R,19S,21E)-16-[4-[[amino(chloro)methylidene]amino]butyl]-14,17-dioxo-12,24-dioxa-15,18-diazapentacyclo[23.8.0.02,11.03,8.028,33]tritriaconta-1(25),2(11),3,5,7,9,21,26,28,30,32-undecaene-19-carboxylate is sourced from PubChem (CID 158507702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).