methylsulfanylmethyl 5,8,14,17,23,26,32,35-octahexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylate;zinc

C83H118N8O2SZn — CID 162450468

IUPACmethylsulfanylmethyl 5,8,14,17,23,26,32,35-octahexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylate;zinc
SMILESCCCCCCc1ccc(CCCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(CCCCCC)ccc(CCCCCC)c41)-c1c(CCCCCC)ccc(CCCCCC)c1-3)c1c(CCCCCC)c(C(=O)OCSC)cc(CCCCCC)c21.[Zn]
InChIInChI=1S/C83H118N8O2S.Zn/c1-10-18-26-34-42-58-50-51-59(43-35-27-19-11-2)68-67(58)75-84-76(68)86-78-71-62(46-38-30-22-14-5)54-55-63(47-39-31-23-15-6)72(71)80(88-78)90-82-74-65(49-41-33-25-17-8)66(83(92)93-57-94-9)56-64(48-40-32-24-16-7)73(74)81(91-82)89-79-70-61(45-37-29-21-13-4)53-52-60(44-36-28-20-12-3)69(70)77(85-75)87-79;/h50-56H,10-49,57H2,1-9H3,(H2,84,85,86,87,88,89,90,91);
InChIKeyJNBFIJRFHPVCJL-UHFFFAOYSA-N
MW1357.37 g/mol
LogP24.33
Rot. Bonds43

About methylsulfanylmethyl 5,8,14,17,23,26,32,35-octahexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylate;zinc

methylsulfanylmethyl 5,8,14,17,23,26,32,35-octahexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylate;zinc (PubChem CID 162450468) has the molecular formula C83H118N8O2SZn and a molecular weight of 1357.37 g/mol. Its IUPAC name is methylsulfanylmethyl 5,8,14,17,23,26,32,35-octahexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylate;zinc.

Molecular Properties

Compound Namemethylsulfanylmethyl 5,8,14,17,23,26,32,35-octahexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylate;zinc
PubChem CID162450468
Molecular FormulaC83H118N8O2SZn
Molecular Weight1357.37 g/mol
Exact Mass1354.84
IUPAC Namemethylsulfanylmethyl 5,8,14,17,23,26,32,35-octahexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylate;zinc
SMILESCCCCCCc1ccc(CCCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(CCCCCC)ccc(CCCCCC)c41)-c1c(CCCCCC)ccc(CCCCCC)c1-3)c1c(CCCCCC)c(C(=O)OCSC)cc(CCCCCC)c21.[Zn]
InChIInChI=1S/C83H118N8O2S.Zn/c1-10-18-26-34-42-58-50-51-59(43-35-27-19-11-2)68-67(58)75-84-76(68)86-78-71-62(46-38-30-22-14-5)54-55-63(47-39-31-23-15-6)72(71)80(88-78)90-82-74-65(49-41-33-25-17-8)66(83(92)93-57-94-9)56-64(48-40-32-24-16-7)73(74)81(91-82)89-79-70-61(45-37-29-21-13-4)53-52-60(44-36-28-20-12-3)69(70)77(85-75)87-79;/h50-56H,10-49,57H2,1-9H3,(H2,84,85,86,87,88,89,90,91);
InChIKeyJNBFIJRFHPVCJL-UHFFFAOYSA-N
XLogP24.33
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001357.37
LogP ≤ 524.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

Analyze methylsulfanylmethyl 5,8,14,17,23,26,32,35-octahexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylate;zinc with MolForge

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Related Compounds

15-bromo-14,17-dibutoxy-5,8,23,26,32,35-hexakis-decyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 135528611
5,8-dibutoxy-14,17,23,26,32,35-hexakis-decyl-7-pyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
CID 135693192
23,26-diheptyl-5,6,7,8,14,15,16,17,32,33,34,35-dodecakis-phenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 134915970
5,8,14,17,23,26-hexakis-decyl-32,35-bis(3-methoxyphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
CID 10235949
5,14,26,35-tetraheptyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 137286274
pentyl 4-hydroxy-2,3,5-tripentylbenzoate
CID 175448275
diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate
CID 21217000
5,6,7,8,14,15,16,38-octakis-decyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 139950974
dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10289575
ethyl 2,5-dibutylbenzoate
CID 166059942
4,6-dihexylbenzene-1,3-dicarboxamide
CID 140600774
copper 5,8,14,17,23,26,32,35-octahexyl-2,11,20,37,39-pentaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 168845445

Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethyl 5,8,14,17,23,26,32,35-octahexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylate;zinc?
The IUPAC name of methylsulfanylmethyl 5,8,14,17,23,26,32,35-octahexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylate;zinc (CID 162450468) is methylsulfanylmethyl 5,8,14,17,23,26,32,35-octahexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylate;zinc.
What is the SMILES notation for methylsulfanylmethyl 5,8,14,17,23,26,32,35-octahexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylate;zinc?
The canonical SMILES for methylsulfanylmethyl 5,8,14,17,23,26,32,35-octahexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylate;zinc is CCCCCCc1ccc(CCCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(CCCCCC)ccc(CCCCCC)c41)-c1c(CCCCCC)ccc(CCCCCC)c1-3)c1c(CCCCCC)c(C(=O)OCSC)cc(CCCCCC)c21.[Zn].
What is the InChIKey of methylsulfanylmethyl 5,8,14,17,23,26,32,35-octahexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylate;zinc?
The InChIKey is JNBFIJRFHPVCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H118N8O2S.Zn/c1-10-18-26-34-42-58-50-51-59(43-35-27-19-11-2)68-67(58)75-84-76(68)86-78-71-62(46-38-30-22-14-5)54-55-63(47-39-31-23-15-6)72(71)80(88-78)90-82-74-65(49-41-33-25-17-8)66(83(92)93-57-94-9)56-64(48-40-32-24-16-7)73(74)81(91-82)89-79-70-61(45-37-29-21-13-4)53-52-60(44-36-28-20-12-3)69(70)77(85-75)87-79;/h50-56H,10-49,57H2,1-9H3,(H2,84,85,86,87,88,89,90,91);.
What are the key properties of methylsulfanylmethyl 5,8,14,17,23,26,32,35-octahexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylate;zinc?
methylsulfanylmethyl 5,8,14,17,23,26,32,35-octahexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylate;zinc has a molecular weight of 1357.37 g/mol, XLogP of 24.33, 43 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethyl 5,8,14,17,23,26,32,35-octahexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylate;zinc is sourced from PubChem (CID 162450468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).