[38-(2-acetamido-3-methylbutanoyl)oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl] 2-acetamido-3-methylbutanoate

C46H40N10O6Si — CID 160833977

IUPAC[38-(2-acetamido-3-methylbutanoyl)oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl] 2-acetamido-3-methylbutanoate
SMILESCC(=O)NC(C(=O)O[Si]1(OC(=O)C(NC(C)=O)C(C)C)n2c3c4ccccc4c2/N=C2\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\3)c3ccccc31)c1ccccc12)C(C)C
InChIInChI=1S/C46H40N10O6Si/c1-23(2)35(47-25(5)57)45(59)61-63(62-46(60)36(24(3)4)48-26(6)58)55-41-31-19-11-12-20-32(31)43(55)53-39-29-17-9-10-18-30(29)40(50-39)54-44-34-22-14-13-21-33(34)42(56(44)63)52-38-28-16-8-7-15-27(28)37(49-38)51-41/h7-24,35-36H,1-6H3,(H,47,57)(H,48,58)/b51-37-,51-41-,52-38-,52-42-,53-39-,53-43-,54-40-,54-44-
InChIKeyGHEBHTTWBRSGIS-JNCJOSQFSA-N
MW856.98 g/mol
LogP4.78
Rot. Bonds8

About [38-(2-acetamido-3-methylbutanoyl)oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl] 2-acetamido-3-methylbutanoate

[38-(2-acetamido-3-methylbutanoyl)oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl] 2-acetamido-3-methylbutanoate (PubChem CID 160833977) has the molecular formula C46H40N10O6Si and a molecular weight of 856.98 g/mol. Its IUPAC name is [38-(2-acetamido-3-methylbutanoyl)oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl] 2-acetamido-3-methylbutanoate.

Molecular Properties

Compound Name[38-(2-acetamido-3-methylbutanoyl)oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl] 2-acetamido-3-methylbutanoate
PubChem CID160833977
Molecular FormulaC46H40N10O6Si
Molecular Weight856.98 g/mol
Exact Mass856.29
IUPAC Name[38-(2-acetamido-3-methylbutanoyl)oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl] 2-acetamido-3-methylbutanoate
SMILESCC(=O)NC(C(=O)O[Si]1(OC(=O)C(NC(C)=O)C(C)C)n2c3c4ccccc4c2/N=C2\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\3)c3ccccc31)c1ccccc12)C(C)C
InChIInChI=1S/C46H40N10O6Si/c1-23(2)35(47-25(5)57)45(59)61-63(62-46(60)36(24(3)4)48-26(6)58)55-41-31-19-11-12-20-32(31)43(55)53-39-29-17-9-10-18-30(29)40(50-39)54-44-34-22-14-13-21-33(34)42(56(44)63)52-38-28-16-8-7-15-27(28)37(49-38)51-41/h7-24,35-36H,1-6H3,(H,47,57)(H,48,58)/b51-37-,51-41-,52-38-,52-42-,53-39-,53-43-,54-40-,54-44-
InChIKeyGHEBHTTWBRSGIS-JNCJOSQFSA-N
XLogP4.78
TPSA194.82 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.98
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [38-(2-acetamido-3-methylbutanoyl)oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl] 2-acetamido-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [38-(2-acetamido-3-methylbutanoyl)oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl] 2-acetamido-3-methylbutanoate?
The IUPAC name of [38-(2-acetamido-3-methylbutanoyl)oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl] 2-acetamido-3-methylbutanoate (CID 160833977) is [38-(2-acetamido-3-methylbutanoyl)oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl] 2-acetamido-3-methylbutanoate.
What is the SMILES notation for [38-(2-acetamido-3-methylbutanoyl)oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl] 2-acetamido-3-methylbutanoate?
The canonical SMILES for [38-(2-acetamido-3-methylbutanoyl)oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl] 2-acetamido-3-methylbutanoate is CC(=O)NC(C(=O)O[Si]1(OC(=O)C(NC(C)=O)C(C)C)n2c3c4ccccc4c2/N=C2\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\3)c3ccccc31)c1ccccc12)C(C)C.
What is the InChIKey of [38-(2-acetamido-3-methylbutanoyl)oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl] 2-acetamido-3-methylbutanoate?
The InChIKey is GHEBHTTWBRSGIS-JNCJOSQFSA-N. The full InChI is InChI=1S/C46H40N10O6Si/c1-23(2)35(47-25(5)57)45(59)61-63(62-46(60)36(24(3)4)48-26(6)58)55-41-31-19-11-12-20-32(31)43(55)53-39-29-17-9-10-18-30(29)40(50-39)54-44-34-22-14-13-21-33(34)42(56(44)63)52-38-28-16-8-7-15-27(28)37(49-38)51-41/h7-24,35-36H,1-6H3,(H,47,57)(H,48,58)/b51-37-,51-41-,52-38-,52-42-,53-39-,53-43-,54-40-,54-44-.
What are the key properties of [38-(2-acetamido-3-methylbutanoyl)oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl] 2-acetamido-3-methylbutanoate?
[38-(2-acetamido-3-methylbutanoyl)oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl] 2-acetamido-3-methylbutanoate has a molecular weight of 856.98 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [38-(2-acetamido-3-methylbutanoyl)oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl] 2-acetamido-3-methylbutanoate is sourced from PubChem (CID 160833977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).