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

C45H53N3O9Si — CID 11193668

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

(1R,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile (PubChem CID 11193668) has the molecular formula C45H53N3O9Si and a molecular weight of 808.02 g/mol. Its IUPAC name is (1R,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile.

Molecular Properties

• Compound Name: (1R,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile
• PubChem CID: 11193668
• Molecular Formula: C45H53N3O9Si
• Molecular Weight: 808.02 g/mol
• Exact Mass: 807.36
• IUPAC Name: (1R,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile
• SMILES: COCCOCOc1c(OC)c(C)cc2c1[C@H]1N[C@@H](C2)[C@H](C#N)N2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C3=C4OCOC4=C(C)C(=O)C3(O)C[C@@H]12
• InChI: InChI=1S/C45H53N3O9Si/c1-27-20-29-21-32-34(23-46)48-33(38(47-32)36(29)41(39(27)52-7)54-25-53-19-18-51-6)22-45(50)37(42-40(55-26-56-42)28(2)43(45)49)35(48)24-57-58(44(3,4)5,30-14-10-8-11-15-30)31-16-12-9-13-17-31/h8-17,20,32-35,38,47,50H,18-19,21-22,24-26H2,1-7H3/t32-,33-,34-,35-,38-,45?/m0/s1
• InChIKey: JCIQTKUVSDVTHO-ADTKDXKPSA-N
• XLogP: 4.33
• TPSA: 140.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.02
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

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

The IUPAC name of (1R,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile (CID 11193668) is (1R,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile.

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

The canonical SMILES for (1R,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile is COCCOCOc1c(OC)c(C)cc2c1[C@H]1N[C@@H](C2)[C@H](C#N)N2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C3=C4OCOC4=C(C)C(=O)C3(O)C[C@@H]12.

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

The InChIKey is JCIQTKUVSDVTHO-ADTKDXKPSA-N. The full InChI is InChI=1S/C45H53N3O9Si/c1-27-20-29-21-32-34(23-46)48-33(38(47-32)36(29)41(39(27)52-7)54-25-53-19-18-51-6)22-45(50)37(42-40(55-26-56-42)28(2)43(45)49)35(48)24-57-58(44(3,4)5,30-14-10-8-11-15-30)31-16-12-9-13-17-31/h8-17,20,32-35,38,47,50H,18-19,21-22,24-26H2,1-7H3/t32-,33-,34-,35-,38-,45?/m0/s1.

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

(1R,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile has a molecular weight of 808.02 g/mol, XLogP of 4.33, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile is sourced from PubChem (CID 11193668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).