(1R,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile

C48H57N3O8Si — CID 59420344

About (1R,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile

(1R,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile (PubChem CID 59420344) has the molecular formula C48H57N3O8Si and a molecular weight of 832.08 g/mol. Its IUPAC name is (1R,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile.

Molecular Properties

• Compound Name: (1R,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile
• PubChem CID: 59420344
• Molecular Formula: C48H57N3O8Si
• Molecular Weight: 832.08 g/mol
• Exact Mass: 831.39
• IUPAC Name: (1R,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile
• SMILES: C=CCOc1c(C)c2c(c3c1CC1[C@@H]4N[C@@H](Cc5cc(C)c(OC)c(OCOCCOC)c54)[C@H](C#N)N1[C@H]3CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCO2
• InChI: InChI=1S/C48H57N3O8Si/c1-9-20-55-44-31(3)45-47(58-29-57-45)41-35(44)25-37-42-40-32(23-30(2)43(53-8)46(40)56-28-54-22-21-52-7)24-36(50-42)38(26-49)51(37)39(41)27-59-60(48(4,5)6,33-16-12-10-13-17-33)34-18-14-11-15-19-34/h9-19,23,36-39,42,50H,1,20-22,24-25,27-29H2,2-8H3/t36-,37?,38-,39-,42-/m0/s1
• InChIKey: XREFZTZODMHTME-WDJGRDISSA-N
• XLogP: 6.61
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.08
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile?

The IUPAC name of (1R,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile (CID 59420344) is (1R,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile.

What is the SMILES notation for (1R,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile?

The canonical SMILES for (1R,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile is C=CCOc1c(C)c2c(c3c1CC1[C@@H]4N[C@@H](Cc5cc(C)c(OC)c(OCOCCOC)c54)[C@H](C#N)N1[C@H]3CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCO2.

What is the InChIKey of (1R,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile?

The InChIKey is XREFZTZODMHTME-WDJGRDISSA-N. The full InChI is InChI=1S/C48H57N3O8Si/c1-9-20-55-44-31(3)45-47(58-29-57-45)41-35(44)25-37-42-40-32(23-30(2)43(53-8)46(40)56-28-54-22-21-52-7)24-36(50-42)38(26-49)51(37)39(41)27-59-60(48(4,5)6,33-16-12-10-13-17-33)34-18-14-11-15-19-34/h9-19,23,36-39,42,50H,1,20-22,24-25,27-29H2,2-8H3/t36-,37?,38-,39-,42-/m0/s1.

What are the key properties of (1R,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile?

(1R,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile has a molecular weight of 832.08 g/mol, XLogP of 6.61, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile is sourced from PubChem (CID 59420344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).