methanol;methyl 6-[[4-oxo-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]hexyl hydrogen phosphite

C36H54N5O9P — CID 169175730

About methanol;methyl 6-[[4-oxo-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]hexyl hydrogen phosphite

methanol;methyl 6-[[4-oxo-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]hexyl hydrogen phosphite (PubChem CID 169175730) has the molecular formula C36H54N5O9P and a molecular weight of 731.83 g/mol. Its IUPAC name is methanol;methyl 6-[[4-oxo-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]hexyl hydrogen phosphite.

Molecular Properties

• Compound Name: methanol;methyl 6-[[4-oxo-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]hexyl hydrogen phosphite
• PubChem CID: 169175730
• Molecular Formula: C36H54N5O9P
• Molecular Weight: 731.83 g/mol
• Exact Mass: 731.37
• IUPAC Name: methanol;methyl 6-[[4-oxo-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]hexyl hydrogen phosphite
• SMILES: CCCOCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCCCCCOP(O)OC)c1ccccc1-2.CO
• InChI: InChI=1S/C35H50N5O8P.CH4O/c1-3-20-45-23-25-47-26-24-46-22-19-40-35-29-13-7-6-12-28(29)27-39(31-15-9-8-14-30(31)34(35)37-38-40)33(42)17-16-32(41)36-18-10-4-5-11-21-48-49(43)44-2;1-2/h6-9,12-15,43H,3-5,10-11,16-27H2,1-2H3,(H,36,41);2H,1H3
• InChIKey: REDZWBCQJYHOIQ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 166.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.83
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanol;methyl 6-[[4-oxo-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]hexyl hydrogen phosphite?

The IUPAC name of methanol;methyl 6-[[4-oxo-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]hexyl hydrogen phosphite (CID 169175730) is methanol;methyl 6-[[4-oxo-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]hexyl hydrogen phosphite.

What is the SMILES notation for methanol;methyl 6-[[4-oxo-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]hexyl hydrogen phosphite?

The canonical SMILES for methanol;methyl 6-[[4-oxo-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]hexyl hydrogen phosphite is CCCOCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCCCCCOP(O)OC)c1ccccc1-2.CO.

What is the InChIKey of methanol;methyl 6-[[4-oxo-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]hexyl hydrogen phosphite?

The InChIKey is REDZWBCQJYHOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N5O8P.CH4O/c1-3-20-45-23-25-47-26-24-46-22-19-40-35-29-13-7-6-12-28(29)27-39(31-15-9-8-14-30(31)34(35)37-38-40)33(42)17-16-32(41)36-18-10-4-5-11-21-48-49(43)44-2;1-2/h6-9,12-15,43H,3-5,10-11,16-27H2,1-2H3,(H,36,41);2H,1H3.

What are the key properties of methanol;methyl 6-[[4-oxo-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]hexyl hydrogen phosphite?

methanol;methyl 6-[[4-oxo-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]hexyl hydrogen phosphite has a molecular weight of 731.83 g/mol, XLogP of 4.87, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methanol;methyl 6-[[4-oxo-4-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]hexyl hydrogen phosphite is sourced from PubChem (CID 169175730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).