(1R,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-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

C49H59N3O8Si — CID 59420381

About (1R,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-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)-6,20,24-trimethyl-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 59420381) has the molecular formula C49H59N3O8Si and a molecular weight of 846.11 g/mol. Its IUPAC name is (1R,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-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)-6,20,24-trimethyl-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: 59420381
• Molecular Formula: C49H59N3O8Si
• Molecular Weight: 846.11 g/mol
• Exact Mass: 845.41
• IUPAC Name: (1R,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-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]4c5c(cc(C)c(OC)c5OCOCCOC)C[C@@H]([C@H](C#N)N1[C@H]3CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N4C)OCO2
• InChI: InChI=1S/C49H59N3O8Si/c1-10-21-56-45-32(3)46-48(59-30-58-46)42-36(45)26-38-43-41-33(24-31(2)44(54-9)47(41)57-29-55-23-22-53-8)25-37(51(43)7)39(27-50)52(38)40(42)28-60-61(49(4,5)6,34-17-13-11-14-18-34)35-19-15-12-16-20-35/h10-20,24,37-40,43H,1,21-23,25-26,28-30H2,2-9H3/t37-,38?,39-,40-,43-/m0/s1
• InChIKey: XHHLAVIIKMNGOB-XMEVAAHMSA-N
• XLogP: 6.95
• TPSA: 104.11 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.11
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
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)-6,20,24-trimethyl-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)-6,20,24-trimethyl-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 59420381) is (1R,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-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)-6,20,24-trimethyl-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)-6,20,24-trimethyl-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]4c5c(cc(C)c(OC)c5OCOCCOC)C[C@@H]([C@H](C#N)N1[C@H]3CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N4C)OCO2.

What is the InChIKey of (1R,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-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 XHHLAVIIKMNGOB-XMEVAAHMSA-N. The full InChI is InChI=1S/C49H59N3O8Si/c1-10-21-56-45-32(3)46-48(59-30-58-46)42-36(45)26-38-43-41-33(24-31(2)44(54-9)47(41)57-29-55-23-22-53-8)25-37(51(43)7)39(27-50)52(38)40(42)28-60-61(49(4,5)6,34-17-13-11-14-18-34)35-19-15-12-16-20-35/h10-20,24,37-40,43H,1,21-23,25-26,28-30H2,2-9H3/t37-,38?,39-,40-,43-/m0/s1.

What are the key properties of (1R,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20,24-trimethyl-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)-6,20,24-trimethyl-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 846.11 g/mol, XLogP of 6.95, 15 rotatable bonds, 0 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)-6,20,24-trimethyl-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 59420381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).