(3R)-3-[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]butanenitrile

C43H66N4O4Si2 — CID 10605153

IUPAC(3R)-3-[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]butanenitrile
SMILESC[C@H](CC#N)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C)n1c(=O)n(-c2ccccc2)c(=O)n13
InChIInChI=1S/C43H66N4O4Si2/c1-29(22-26-44)32-19-20-33-40(32,8)23-21-34-41(9)35(51-53(12,13)39(5,6)7)27-31(50-52(10,11)38(2,3)4)28-42(41)24-25-43(33,34)47-37(49)45(36(48)46(42)47)30-17-15-14-16-18-30/h14-18,24-25,29,31-35H,19-23,27-28H2,1-13H3/t29-,31+,32-,33-,34-,35+,40-,41+,42-,43+/m1/s1
InChIKeyZIZGRVXGVWQRKX-BZVDNAAQSA-N
MW759.20 g/mol
LogP9.35
Rot. Bonds7

About (3R)-3-[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]butanenitrile

(3R)-3-[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]butanenitrile (PubChem CID 10605153) has the molecular formula C43H66N4O4Si2 and a molecular weight of 759.20 g/mol. Its IUPAC name is (3R)-3-[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]butanenitrile.

Molecular Properties

Compound Name(3R)-3-[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]butanenitrile
PubChem CID10605153
Molecular FormulaC43H66N4O4Si2
Molecular Weight759.20 g/mol
Exact Mass758.46
IUPAC Name(3R)-3-[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]butanenitrile
SMILESC[C@H](CC#N)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C)n1c(=O)n(-c2ccccc2)c(=O)n13
InChIInChI=1S/C43H66N4O4Si2/c1-29(22-26-44)32-19-20-33-40(32,8)23-21-34-41(9)35(51-53(12,13)39(5,6)7)27-31(50-52(10,11)38(2,3)4)28-42(41)24-25-43(33,34)47-37(49)45(36(48)46(42)47)30-17-15-14-16-18-30/h14-18,24-25,29,31-35H,19-23,27-28H2,1-13H3/t29-,31+,32-,33-,34-,35+,40-,41+,42-,43+/m1/s1
InChIKeyZIZGRVXGVWQRKX-BZVDNAAQSA-N
XLogP9.35
TPSA91.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.20
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R)-3-[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]butanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]butanenitrile?
The IUPAC name of (3R)-3-[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]butanenitrile (CID 10605153) is (3R)-3-[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]butanenitrile.
What is the SMILES notation for (3R)-3-[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]butanenitrile?
The canonical SMILES for (3R)-3-[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]butanenitrile is C[C@H](CC#N)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C)n1c(=O)n(-c2ccccc2)c(=O)n13.
What is the InChIKey of (3R)-3-[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]butanenitrile?
The InChIKey is ZIZGRVXGVWQRKX-BZVDNAAQSA-N. The full InChI is InChI=1S/C43H66N4O4Si2/c1-29(22-26-44)32-19-20-33-40(32,8)23-21-34-41(9)35(51-53(12,13)39(5,6)7)27-31(50-52(10,11)38(2,3)4)28-42(41)24-25-43(33,34)47-37(49)45(36(48)46(42)47)30-17-15-14-16-18-30/h14-18,24-25,29,31-35H,19-23,27-28H2,1-13H3/t29-,31+,32-,33-,34-,35+,40-,41+,42-,43+/m1/s1.
What are the key properties of (3R)-3-[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]butanenitrile?
(3R)-3-[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]butanenitrile has a molecular weight of 759.20 g/mol, XLogP of 9.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]butanenitrile is sourced from PubChem (CID 10605153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).