39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-octadecaene-5,10,18,23,38-pentacarboxylic acid

C42H31N9O11 — CID 70826006

IUPAC39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-octadecaene-5,10,18,23,38-pentacarboxylic acid
SMILESNC(=O)c1cc2ncc1-c1cnc(cc1C(=O)O)CN1Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)CN(C2)Cc2cc(C(=O)O)cc(n2)-c2cc(C(=O)O)cc(n2)C1
InChIInChI=1S/C42H31N9O11/c43-37(52)29-9-23-13-50-15-25-1-19(38(53)54)5-33(46-25)35-7-21(40(57)58)3-27(48-35)17-51(14-24-10-30(42(61)62)32(12-45-24)31(29)11-44-23)18-28-4-22(41(59)60)8-36(49-28)34-6-20(39(55)56)2-26(16-50)47-34/h1-12H,13-18H2,(H2,43,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyDWNFZHMYVWNBHV-UHFFFAOYSA-N
MW837.76 g/mol
LogP3.68
Rot. Bonds6

About 39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-octadecaene-5,10,18,23,38-pentacarboxylic acid

39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-octadecaene-5,10,18,23,38-pentacarboxylic acid (PubChem CID 70826006) has the molecular formula C42H31N9O11 and a molecular weight of 837.76 g/mol. Its IUPAC name is 39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-octadecaene-5,10,18,23,38-pentacarboxylic acid.

Molecular Properties

Compound Name39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-octadecaene-5,10,18,23,38-pentacarboxylic acid
PubChem CID70826006
Molecular FormulaC42H31N9O11
Molecular Weight837.76 g/mol
Exact Mass837.21
IUPAC Name39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-octadecaene-5,10,18,23,38-pentacarboxylic acid
SMILESNC(=O)c1cc2ncc1-c1cnc(cc1C(=O)O)CN1Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)CN(C2)Cc2cc(C(=O)O)cc(n2)-c2cc(C(=O)O)cc(n2)C1
InChIInChI=1S/C42H31N9O11/c43-37(52)29-9-23-13-50-15-25-1-19(38(53)54)5-33(46-25)35-7-21(40(57)58)3-27(48-35)17-51(14-24-10-30(42(61)62)32(12-45-24)31(29)11-44-23)18-28-4-22(41(59)60)8-36(49-28)34-6-20(39(55)56)2-26(16-50)47-34/h1-12H,13-18H2,(H2,43,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyDWNFZHMYVWNBHV-UHFFFAOYSA-N
XLogP3.68
TPSA313.41 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.76
LogP ≤ 53.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-octadecaene-5,10,18,23,38-pentacarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-octadecaene-5,10,18,23,38-pentacarboxylic acid?
The IUPAC name of 39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-octadecaene-5,10,18,23,38-pentacarboxylic acid (CID 70826006) is 39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-octadecaene-5,10,18,23,38-pentacarboxylic acid.
What is the SMILES notation for 39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-octadecaene-5,10,18,23,38-pentacarboxylic acid?
The canonical SMILES for 39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-octadecaene-5,10,18,23,38-pentacarboxylic acid is NC(=O)c1cc2ncc1-c1cnc(cc1C(=O)O)CN1Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)CN(C2)Cc2cc(C(=O)O)cc(n2)-c2cc(C(=O)O)cc(n2)C1.
What is the InChIKey of 39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-octadecaene-5,10,18,23,38-pentacarboxylic acid?
The InChIKey is DWNFZHMYVWNBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N9O11/c43-37(52)29-9-23-13-50-15-25-1-19(38(53)54)5-33(46-25)35-7-21(40(57)58)3-27(48-35)17-51(14-24-10-30(42(61)62)32(12-45-24)31(29)11-44-23)18-28-4-22(41(59)60)8-36(49-28)34-6-20(39(55)56)2-26(16-50)47-34/h1-12H,13-18H2,(H2,43,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62).
What are the key properties of 39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-octadecaene-5,10,18,23,38-pentacarboxylic acid?
39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-octadecaene-5,10,18,23,38-pentacarboxylic acid has a molecular weight of 837.76 g/mol, XLogP of 3.68, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 39-carbamoyl-1,14,29,34,41,42,43,44-octazaoctacyclo[12.12.10.228,31.232,35.13,7.18,12.116,20.121,25]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31(39),32(38),33,35(37)-octadecaene-5,10,18,23,38-pentacarboxylic acid is sourced from PubChem (CID 70826006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).