(1R,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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;(1R,2S,13S,15R,16S)-13-ethyl-5,21-dimethoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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

C74H88N6O13Si — CID 90694716

About (1R,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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;(1R,2S,13S,15R,16S)-13-ethyl-5,21-dimethoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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;(1R,2S,13S,15R,16S)-13-ethyl-5,21-dimethoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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 90694716) has the molecular formula C74H88N6O13Si and a molecular weight of 1297.63 g/mol. Its IUPAC name is (1R,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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;(1R,2S,13S,15R,16S)-13-ethyl-5,21-dimethoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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;(1R,2S,13S,15R,16S)-13-ethyl-5,21-dimethoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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: 90694716
• Molecular Formula: C74H88N6O13Si
• Molecular Weight: 1297.63 g/mol
• Exact Mass: 1296.62
• IUPAC Name: (1R,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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;(1R,2S,13S,15R,16S)-13-ethyl-5,21-dimethoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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: CC[C@H]1c2c(c(OC)c(C)c3c2OCO3)C[C@H]2[C@H]3c4c(cc(C)c(OC)c4OCOC)C[C@@H]([C@H](C#N)N12)N3C.COCOc1c(OC)c(C)cc2c1[C@@H]1[C@@H]3Cc4c(O)c(C)c5c(c4[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C44H51N3O7Si.C30H37N3O6/c1-26-19-28-20-32-34(22-45)47-33(38(46(32)6)36(28)42(40(26)50-8)51-24-49-7)21-31-37(43-41(52-25-53-43)27(2)39(31)48)35(47)23-54-55(44(3,4)5,29-15-11-9-12-16-29)30-17-13-10-14-18-30;1-8-19-24-18(27(36-7)16(3)28-30(24)39-14-38-28)11-21-25-23-17(10-20(32(25)4)22(12-31)33(19)21)9-15(2)26(35-6)29(23)37-13-34-5/h9-19,32-35,38,48H,20-21,23-25H2,1-8H3;9,19-22,25H,8,10-11,13-14H2,1-7H3/t32-,33-,34-,35-,38-;19-,20-,21-,22-,25-/m00/s1
• InChIKey: BGMDOSQWSOJKLL-HRFGBWARSA-N
• XLogP: 10.29
• TPSA: 191.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.63
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'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]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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;(1R,2S,13S,15R,16S)-13-ethyl-5,21-dimethoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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;(1R,2S,13S,15R,16S)-13-ethyl-5,21-dimethoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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 90694716) is (1R,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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;(1R,2S,13S,15R,16S)-13-ethyl-5,21-dimethoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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;(1R,2S,13S,15R,16S)-13-ethyl-5,21-dimethoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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;(1R,2S,13S,15R,16S)-13-ethyl-5,21-dimethoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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 CC[C@H]1c2c(c(OC)c(C)c3c2OCO3)C[C@H]2[C@H]3c4c(cc(C)c(OC)c4OCOC)C[C@@H]([C@H](C#N)N12)N3C.COCOc1c(OC)c(C)cc2c1[C@@H]1[C@@H]3Cc4c(O)c(C)c5c(c4[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.

What is the InChIKey of (1R,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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;(1R,2S,13S,15R,16S)-13-ethyl-5,21-dimethoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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 BGMDOSQWSOJKLL-HRFGBWARSA-N. The full InChI is InChI=1S/C44H51N3O7Si.C30H37N3O6/c1-26-19-28-20-32-34(22-45)47-33(38(46(32)6)36(28)42(40(26)50-8)51-24-49-7)21-31-37(43-41(52-25-53-43)27(2)39(31)48)35(47)23-54-55(44(3,4)5,29-15-11-9-12-16-29)30-17-13-10-14-18-30;1-8-19-24-18(27(36-7)16(3)28-30(24)39-14-38-28)11-21-25-23-17(10-20(32(25)4)22(12-31)33(19)21)9-15(2)26(35-6)29(23)37-13-34-5/h9-19,32-35,38,48H,20-21,23-25H2,1-8H3;9,19-22,25H,8,10-11,13-14H2,1-7H3/t32-,33-,34-,35-,38-;19-,20-,21-,22-,25-/m00/s1.

What are the key properties of (1R,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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;(1R,2S,13S,15R,16S)-13-ethyl-5,21-dimethoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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;(1R,2S,13S,15R,16S)-13-ethyl-5,21-dimethoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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 1297.63 g/mol, XLogP of 10.29, 15 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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;(1R,2S,13S,15R,16S)-13-ethyl-5,21-dimethoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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 90694716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).