(1S,13R,15R,16R)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile

C45H53N3O8Si — CID 173471023

About (1S,13R,15R,16R)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile

(1S,13R,15R,16R)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile (PubChem CID 173471023) has the molecular formula C45H53N3O8Si and a molecular weight of 792.02 g/mol. Its IUPAC name is (1S,13R,15R,16R)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile.

Molecular Properties

• Compound Name: (1S,13R,15R,16R)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile
• PubChem CID: 173471023
• Molecular Formula: C45H53N3O8Si
• Molecular Weight: 792.02 g/mol
• Exact Mass: 791.36
• IUPAC Name: (1S,13R,15R,16R)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile
• SMILES: COCCOCOc1c(OC)c(C)cc2c1[C@@H]1N[C@H](C2)[C@H](C#N)N2C1Cc1c(O)c(C)c3c(c1[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCO3
• InChI: InChI=1S/C45H53N3O8Si/c1-27-20-29-21-33-35(23-46)48-34(39(47-33)37(29)43(41(27)51-7)53-25-52-19-18-50-6)22-32-38(44-42(54-26-55-44)28(2)40(32)49)36(48)24-56-57(45(3,4)5,30-14-10-8-11-15-30)31-16-12-9-13-17-31/h8-17,20,33-36,39,47,49H,18-19,21-22,24-26H2,1-7H3/t33-,34?,35+,36+,39-/m1/s1
• InChIKey: YKYAAEPJPFJSHZ-QDAFSKQTSA-N
• XLogP: 5.75
• TPSA: 123.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.02
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of (1S,13R,15R,16R)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile?

The IUPAC name of (1S,13R,15R,16R)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile (CID 173471023) is (1S,13R,15R,16R)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile.

What is the SMILES notation for (1S,13R,15R,16R)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile?

The canonical SMILES for (1S,13R,15R,16R)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile is COCCOCOc1c(OC)c(C)cc2c1[C@@H]1N[C@H](C2)[C@H](C#N)N2C1Cc1c(O)c(C)c3c(c1[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCO3.

What is the InChIKey of (1S,13R,15R,16R)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile?

The InChIKey is YKYAAEPJPFJSHZ-QDAFSKQTSA-N. The full InChI is InChI=1S/C45H53N3O8Si/c1-27-20-29-21-33-35(23-46)48-34(39(47-33)37(29)43(41(27)51-7)53-25-52-19-18-50-6)22-32-38(44-42(54-26-55-44)28(2)40(32)49)36(48)24-56-57(45(3,4)5,30-14-10-8-11-15-30)31-16-12-9-13-17-31/h8-17,20,33-36,39,47,49H,18-19,21-22,24-26H2,1-7H3/t33-,34?,35+,36+,39-/m1/s1.

What are the key properties of (1S,13R,15R,16R)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile?

(1S,13R,15R,16R)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile has a molecular weight of 792.02 g/mol, XLogP of 5.75, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,13R,15R,16R)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile is sourced from PubChem (CID 173471023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).