dimethyl 6-nitro-3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-21,38-dicarboxylate

C46H33N7O12 — CID 25139572

IUPACdimethyl 6-nitro-3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-21,38-dicarboxylate
SMILESCOC(=O)c1cc2ccccc2c2c1OCC(=O)Nc1cccc(n1)NC(=O)c1cc(cc([N+](=O)[O-])c1)C(=O)Nc1cccc(n1)NC(=O)COc1c(C(=O)OC)cc3ccccc3c1-2
InChIInChI=1S/C46H33N7O12/c1-62-45(58)31-20-24-9-3-5-11-29(24)39-40-30-12-6-4-10-25(30)21-32(46(59)63-2)42(40)65-23-38(55)50-34-14-8-16-36(48-34)52-44(57)27-17-26(18-28(19-27)53(60)61)43(56)51-35-15-7-13-33(47-35)49-37(54)22-64-41(31)39/h3-21H,22-23H2,1-2H3,(H2,47,49,51,54,56)(H2,48,50,52,55,57)
InChIKeyUWWDZAQMDSSUAP-UHFFFAOYSA-N
MW875.81 g/mol
LogP6.78
Rot. Bonds3

About dimethyl 6-nitro-3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-21,38-dicarboxylate

dimethyl 6-nitro-3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-21,38-dicarboxylate (PubChem CID 25139572) has the molecular formula C46H33N7O12 and a molecular weight of 875.81 g/mol. Its IUPAC name is dimethyl 6-nitro-3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-21,38-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-nitro-3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-21,38-dicarboxylate
PubChem CID25139572
Molecular FormulaC46H33N7O12
Molecular Weight875.81 g/mol
Exact Mass875.22
IUPAC Namedimethyl 6-nitro-3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-21,38-dicarboxylate
SMILESCOC(=O)c1cc2ccccc2c2c1OCC(=O)Nc1cccc(n1)NC(=O)c1cc(cc([N+](=O)[O-])c1)C(=O)Nc1cccc(n1)NC(=O)COc1c(C(=O)OC)cc3ccccc3c1-2
InChIInChI=1S/C46H33N7O12/c1-62-45(58)31-20-24-9-3-5-11-29(24)39-40-30-12-6-4-10-25(30)21-32(46(59)63-2)42(40)65-23-38(55)50-34-14-8-16-36(48-34)52-44(57)27-17-26(18-28(19-27)53(60)61)43(56)51-35-15-7-13-33(47-35)49-37(54)22-64-41(31)39/h3-21H,22-23H2,1-2H3,(H2,47,49,51,54,56)(H2,48,50,52,55,57)
InChIKeyUWWDZAQMDSSUAP-UHFFFAOYSA-N
XLogP6.78
TPSA256.38 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.81
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dimethyl 6-nitro-3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-21,38-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-nitro-3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-21,38-dicarboxylate?
The IUPAC name of dimethyl 6-nitro-3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-21,38-dicarboxylate (CID 25139572) is dimethyl 6-nitro-3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-21,38-dicarboxylate.
What is the SMILES notation for dimethyl 6-nitro-3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-21,38-dicarboxylate?
The canonical SMILES for dimethyl 6-nitro-3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-21,38-dicarboxylate is COC(=O)c1cc2ccccc2c2c1OCC(=O)Nc1cccc(n1)NC(=O)c1cc(cc([N+](=O)[O-])c1)C(=O)Nc1cccc(n1)NC(=O)COc1c(C(=O)OC)cc3ccccc3c1-2.
What is the InChIKey of dimethyl 6-nitro-3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-21,38-dicarboxylate?
The InChIKey is UWWDZAQMDSSUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N7O12/c1-62-45(58)31-20-24-9-3-5-11-29(24)39-40-30-12-6-4-10-25(30)21-32(46(59)63-2)42(40)65-23-38(55)50-34-14-8-16-36(48-34)52-44(57)27-17-26(18-28(19-27)53(60)61)43(56)51-35-15-7-13-33(47-35)49-37(54)22-64-41(31)39/h3-21H,22-23H2,1-2H3,(H2,47,49,51,54,56)(H2,48,50,52,55,57).
What are the key properties of dimethyl 6-nitro-3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-21,38-dicarboxylate?
dimethyl 6-nitro-3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-21,38-dicarboxylate has a molecular weight of 875.81 g/mol, XLogP of 6.78, 3 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-nitro-3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-21,38-dicarboxylate is sourced from PubChem (CID 25139572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).