(1S,5Z,6S,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylidene-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione

C41H63N3O4Si2 — CID 59057989

IUPAC(1S,5Z,6S,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylidene-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione
SMILESC/C=C1/CCC2[C@@]34C=C[C@]5(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]5(C)C3CC[C@]12C)n1c(=O)n(-c2ccccc2)c(=O)n14
InChIInChI=1S/C41H63N3O4Si2/c1-14-28-20-21-31-38(28,8)23-22-32-39(9)33(48-50(12,13)37(5,6)7)26-30(47-49(10,11)36(2,3)4)27-40(39)24-25-41(31,32)44-35(46)42(34(45)43(40)44)29-18-16-15-17-19-29/h14-19,24-25,30-33H,20-23,26-27H2,1-13H3/b28-14-/t30-,31?,32?,33-,38+,39-,40+,41-/m0/s1
InChIKeyPENBRFMOHFIVJA-QGGGOPBXSA-N
MW718.14 g/mol
LogP9.13
Rot. Bonds5

About (1S,5Z,6S,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylidene-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione

(1S,5Z,6S,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylidene-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione (PubChem CID 59057989) has the molecular formula C41H63N3O4Si2 and a molecular weight of 718.14 g/mol. Its IUPAC name is (1S,5Z,6S,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylidene-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione.

Molecular Properties

Compound Name(1S,5Z,6S,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylidene-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione
PubChem CID59057989
Molecular FormulaC41H63N3O4Si2
Molecular Weight718.14 g/mol
Exact Mass717.44
IUPAC Name(1S,5Z,6S,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylidene-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione
SMILESC/C=C1/CCC2[C@@]34C=C[C@]5(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]5(C)C3CC[C@]12C)n1c(=O)n(-c2ccccc2)c(=O)n14
InChIInChI=1S/C41H63N3O4Si2/c1-14-28-20-21-31-38(28,8)23-22-32-39(9)33(48-50(12,13)37(5,6)7)26-30(47-49(10,11)36(2,3)4)27-40(39)24-25-41(31,32)44-35(46)42(34(45)43(40)44)29-18-16-15-17-19-29/h14-19,24-25,30-33H,20-23,26-27H2,1-13H3/b28-14-/t30-,31?,32?,33-,38+,39-,40+,41-/m0/s1
InChIKeyPENBRFMOHFIVJA-QGGGOPBXSA-N
XLogP9.13
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.14
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5Z,6S,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylidene-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5Z,6S,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylidene-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione?
The IUPAC name of (1S,5Z,6S,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylidene-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione (CID 59057989) is (1S,5Z,6S,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylidene-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione.
What is the SMILES notation for (1S,5Z,6S,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylidene-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione?
The canonical SMILES for (1S,5Z,6S,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylidene-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione is C/C=C1/CCC2[C@@]34C=C[C@]5(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]5(C)C3CC[C@]12C)n1c(=O)n(-c2ccccc2)c(=O)n14.
What is the InChIKey of (1S,5Z,6S,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylidene-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione?
The InChIKey is PENBRFMOHFIVJA-QGGGOPBXSA-N. The full InChI is InChI=1S/C41H63N3O4Si2/c1-14-28-20-21-31-38(28,8)23-22-32-39(9)33(48-50(12,13)37(5,6)7)26-30(47-49(10,11)36(2,3)4)27-40(39)24-25-41(31,32)44-35(46)42(34(45)43(40)44)29-18-16-15-17-19-29/h14-19,24-25,30-33H,20-23,26-27H2,1-13H3/b28-14-/t30-,31?,32?,33-,38+,39-,40+,41-/m0/s1.
What are the key properties of (1S,5Z,6S,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylidene-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione?
(1S,5Z,6S,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylidene-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione has a molecular weight of 718.14 g/mol, XLogP of 9.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5Z,6S,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylidene-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione is sourced from PubChem (CID 59057989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).