acetic acid;methyl 2-cyanoacetate;methyl 2-(18,24-dihydroxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaen-21-ylidene)-2-isocyanoacetate;21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol;acetate

C60H47N3O12S4 — CID 160691165

IUPACacetic acid;methyl 2-cyanoacetate;methyl 2-(18,24-dihydroxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaen-21-ylidene)-2-isocyanoacetate;21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol;acetate
SMILESCC(=O)O.CC(=O)[O-].COC(=O)CC#N.Oc1c2c(c(O)c3sc(=[N+]4CCCC4)sc13)C1c3ccccc3C13c1ccccc1C23.[C-]#[N+]C(C(=O)OC)=C1Sc2c(O)c3c(c(O)c2S1)C1c2ccccc2C12c1ccccc1C32
InChIInChI=1S/C26H15NO4S2.C26H19NO2S2.C4H5NO2.2C2H4O2/c1-27-19(24(30)31-2)25-32-22-20(28)15-16(21(29)23(22)33-25)18-12-8-4-6-10-14(12)26(18)13-9-5-3-7-11(13)17(15)26;28-21-17-18(22(29)24-23(21)30-25(31-24)27-11-5-6-12-27)20-14-8-2-4-10-16(14)26(20)15-9-3-1-7-13(15)19(17)26;1-7-4(6)2-3-5;2*1-2(3)4/h3-10,17-18,28-29H,2H3;1-4,7-10,19-20H,5-6,11-12H2,(H-,28,29);2H2,1H3;2*1H3,(H,3,4)
InChIKeyQJMPJHHVSRCBCO-UHFFFAOYSA-N
MW1130.31 g/mol
LogP9.20
Rot. Bonds2

About acetic acid;methyl 2-cyanoacetate;methyl 2-(18,24-dihydroxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaen-21-ylidene)-2-isocyanoacetate;21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol;acetate

acetic acid;methyl 2-cyanoacetate;methyl 2-(18,24-dihydroxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaen-21-ylidene)-2-isocyanoacetate;21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol;acetate (PubChem CID 160691165) has the molecular formula C60H47N3O12S4 and a molecular weight of 1130.31 g/mol. Its IUPAC name is acetic acid;methyl 2-cyanoacetate;methyl 2-(18,24-dihydroxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaen-21-ylidene)-2-isocyanoacetate;21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol;acetate.

Molecular Properties

Compound Nameacetic acid;methyl 2-cyanoacetate;methyl 2-(18,24-dihydroxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaen-21-ylidene)-2-isocyanoacetate;21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol;acetate
PubChem CID160691165
Molecular FormulaC60H47N3O12S4
Molecular Weight1130.31 g/mol
Exact Mass1129.20
IUPAC Nameacetic acid;methyl 2-cyanoacetate;methyl 2-(18,24-dihydroxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaen-21-ylidene)-2-isocyanoacetate;21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol;acetate
SMILESCC(=O)O.CC(=O)[O-].COC(=O)CC#N.Oc1c2c(c(O)c3sc(=[N+]4CCCC4)sc13)C1c3ccccc3C13c1ccccc1C23.[C-]#[N+]C(C(=O)OC)=C1Sc2c(O)c3c(c(O)c2S1)C1c2ccccc2C12c1ccccc1C32
InChIInChI=1S/C26H15NO4S2.C26H19NO2S2.C4H5NO2.2C2H4O2/c1-27-19(24(30)31-2)25-32-22-20(28)15-16(21(29)23(22)33-25)18-12-8-4-6-10-14(12)26(18)13-9-5-3-7-11(13)17(15)26;28-21-17-18(22(29)24-23(21)30-25(31-24)27-11-5-6-12-27)20-14-8-2-4-10-16(14)26(20)15-9-3-1-7-13(15)19(17)26;1-7-4(6)2-3-5;2*1-2(3)4/h3-10,17-18,28-29H,2H3;1-4,7-10,19-20H,5-6,11-12H2,(H-,28,29);2H2,1H3;2*1H3,(H,3,4)
InChIKeyQJMPJHHVSRCBCO-UHFFFAOYSA-N
XLogP9.20
TPSA242.11 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.31
LogP ≤ 59.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze acetic acid;methyl 2-cyanoacetate;methyl 2-(18,24-dihydroxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaen-21-ylidene)-2-isocyanoacetate;21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol;acetate with MolForge

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Related Compounds

Acetic acid;2-cyanoacetic acid;[21-[1-isocyano-2-(3-methoxybutoxy)-2-oxoethylidene]-24-(4-pentylcyclohexanecarbonyl)oxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaen-18-yl] 4-pentylcyclohexane-1-carboxylate;3-methoxybutan-1-ol;3-methoxybutyl 2-cyanoacetate;3-methoxybutyl 2-(18,24-dihydroxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaen-21-ylidene)-2-isocyanoacetate;4-pentylcyclohexane-1-carboxylic acid;21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol;thionyl dichloride;acetate
CID 157725667
Acetic acid;2-cyanoacetic acid;[21-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-24-(4-pentylcyclohexanecarbonyl)oxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaen-18-yl] 4-pentylcyclohexane-1-carboxylate;(3-hydroxy-3-methylbutyl) 2-cyanoacetate;(3-hydroxy-3-methylbutyl) 2-(18,24-dihydroxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaen-21-yl)-2-isocyanoacetate;3-methylbutane-1,3-diol;4-pentylcyclohexane-1-carboxylic acid;21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol;thionyl dichloride;acetate
CID 162242642

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl 2-cyanoacetate;methyl 2-(18,24-dihydroxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaen-21-ylidene)-2-isocyanoacetate;21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol;acetate?
The IUPAC name of acetic acid;methyl 2-cyanoacetate;methyl 2-(18,24-dihydroxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaen-21-ylidene)-2-isocyanoacetate;21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol;acetate (CID 160691165) is acetic acid;methyl 2-cyanoacetate;methyl 2-(18,24-dihydroxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaen-21-ylidene)-2-isocyanoacetate;21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol;acetate.
What is the SMILES notation for acetic acid;methyl 2-cyanoacetate;methyl 2-(18,24-dihydroxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaen-21-ylidene)-2-isocyanoacetate;21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol;acetate?
The canonical SMILES for acetic acid;methyl 2-cyanoacetate;methyl 2-(18,24-dihydroxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaen-21-ylidene)-2-isocyanoacetate;21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol;acetate is CC(=O)O.CC(=O)[O-].COC(=O)CC#N.Oc1c2c(c(O)c3sc(=[N+]4CCCC4)sc13)C1c3ccccc3C13c1ccccc1C23.[C-]#[N+]C(C(=O)OC)=C1Sc2c(O)c3c(c(O)c2S1)C1c2ccccc2C12c1ccccc1C32.
What is the InChIKey of acetic acid;methyl 2-cyanoacetate;methyl 2-(18,24-dihydroxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaen-21-ylidene)-2-isocyanoacetate;21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol;acetate?
The InChIKey is QJMPJHHVSRCBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15NO4S2.C26H19NO2S2.C4H5NO2.2C2H4O2/c1-27-19(24(30)31-2)25-32-22-20(28)15-16(21(29)23(22)33-25)18-12-8-4-6-10-14(12)26(18)13-9-5-3-7-11(13)17(15)26;28-21-17-18(22(29)24-23(21)30-25(31-24)27-11-5-6-12-27)20-14-8-2-4-10-16(14)26(20)15-9-3-1-7-13(15)19(17)26;1-7-4(6)2-3-5;2*1-2(3)4/h3-10,17-18,28-29H,2H3;1-4,7-10,19-20H,5-6,11-12H2,(H-,28,29);2H2,1H3;2*1H3,(H,3,4).
What are the key properties of acetic acid;methyl 2-cyanoacetate;methyl 2-(18,24-dihydroxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaen-21-ylidene)-2-isocyanoacetate;21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol;acetate?
acetic acid;methyl 2-cyanoacetate;methyl 2-(18,24-dihydroxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaen-21-ylidene)-2-isocyanoacetate;21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol;acetate has a molecular weight of 1130.31 g/mol, XLogP of 9.20, 2 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl 2-cyanoacetate;methyl 2-(18,24-dihydroxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaen-21-ylidene)-2-isocyanoacetate;21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol;acetate is sourced from PubChem (CID 160691165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).