29,31-diacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid

C39H31N7O10 — CID 23545483

IUPAC29,31-diacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid
SMILESCC(=O)c1cc(C(C)=O)c2nc1CN1Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)CN(Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)C1)C2
InChIInChI=1S/C39H31N7O10/c1-18(47)28-11-29(19(2)48)35-17-46-14-26-5-22(38(53)54)9-32(42-26)30-7-20(36(49)50)3-24(40-30)12-45(16-34(28)44-35)13-25-4-21(37(51)52)8-31(41-25)33-10-23(39(55)56)6-27(15-46)43-33/h3-11H,12-17H2,1-2H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)
InChIKeyJCUZKJXDIVZHCS-UHFFFAOYSA-N
MW757.72 g/mol
LogP4.23
Rot. Bonds6

About 29,31-diacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid

29,31-diacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid (PubChem CID 23545483) has the molecular formula C39H31N7O10 and a molecular weight of 757.72 g/mol. Its IUPAC name is 29,31-diacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid.

Molecular Properties

Compound Name29,31-diacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid
PubChem CID23545483
Molecular FormulaC39H31N7O10
Molecular Weight757.72 g/mol
Exact Mass757.21
IUPAC Name29,31-diacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid
SMILESCC(=O)c1cc(C(C)=O)c2nc1CN1Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)CN(Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)C1)C2
InChIInChI=1S/C39H31N7O10/c1-18(47)28-11-29(19(2)48)35-17-46-14-26-5-22(38(53)54)9-32(42-26)30-7-20(36(49)50)3-24(40-30)12-45(16-34(28)44-35)13-25-4-21(37(51)52)8-31(41-25)33-10-23(39(55)56)6-27(15-46)43-33/h3-11H,12-17H2,1-2H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)
InChIKeyJCUZKJXDIVZHCS-UHFFFAOYSA-N
XLogP4.23
TPSA254.27 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.72
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 29,31-diacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid with MolForge

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Related Compounds

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Di-tetrabutylammonium cis-bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II), 95% (NMR)
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Bis(2,2'-bipyridyl-4,4'-dicarboxylate) ruthenium
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cis-Bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II)
CID 15972006
Methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 87802068
Diethyl 5,10,18,23-tetraacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-29,31-dicarboxylate;3-(trifluoromethyl)dioxirane
CID 91121287
29,31-Diacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid;bis(2,2,2-trifluoroacetate)
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6-[6-[6-(2-Carboxyethyl)-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)-3-pyridinyl]-2-(2-methylpropyl)pyridine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 29,31-diacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid?
The IUPAC name of 29,31-diacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid (CID 23545483) is 29,31-diacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid.
What is the SMILES notation for 29,31-diacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid?
The canonical SMILES for 29,31-diacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid is CC(=O)c1cc(C(C)=O)c2nc1CN1Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)CN(Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)C1)C2.
What is the InChIKey of 29,31-diacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid?
The InChIKey is JCUZKJXDIVZHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N7O10/c1-18(47)28-11-29(19(2)48)35-17-46-14-26-5-22(38(53)54)9-32(42-26)30-7-20(36(49)50)3-24(40-30)12-45(16-34(28)44-35)13-25-4-21(37(51)52)8-31(41-25)33-10-23(39(55)56)6-27(15-46)43-33/h3-11H,12-17H2,1-2H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56).
What are the key properties of 29,31-diacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid?
29,31-diacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid has a molecular weight of 757.72 g/mol, XLogP of 4.23, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 29,31-diacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid is sourced from PubChem (CID 23545483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).