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

C142H165Cl2N5O28S7 — CID 162242642

About 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

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 (PubChem CID 162242642) has the molecular formula C142H165Cl2N5O28S7 and a molecular weight of 2685.26 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162242642
• Molecular Formula: C142H165Cl2N5O28S7
• Molecular Weight: 2685.26 g/mol
• Exact Mass: 2681.91
• IUPAC Name: 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
• SMILES: CC(=O)O.CC(=O)[O-].CC(C)(O)CCO.CC(C)(O)CCOC(=O)CC#N.CCCCCC1CCC(C(=O)O)CC1.N#CCC(=O)O.O=S(Cl)Cl.Oc1c2c(c(O)c3sc(=[N+]4CCCC4)sc13)C1c3ccccc3C13c1ccccc1C23.[C-]#[N+]C(C(=O)OCCC(C)(C)O)=C1Sc2c(OC(=O)C3CCC(CCCCC)CC3)c3c(c(OC(=O)C4CCC(CCCCC)CC4)c2S1)C1c2ccccc2C12c1ccccc1C32.[C-]#[N+]C(C(=O)OCCC(C)(C)O)C1Sc2c(O)c3c(c(O)c2S1)C1c2ccccc2C12c1ccccc1C32
• InChI: InChI=1S/C54H63NO7S2.C30H25NO5S2.C26H19NO2S2.C12H22O2.C8H13NO3.C5H12O2.C3H3NO2.2C2H4O2.Cl2OS/c1-6-8-10-16-32-22-26-34(27-23-32)49(56)61-45-40-41(43-37-19-13-15-21-39(37)54(43)38-20-14-12-18-36(38)42(40)54)46(62-50(57)35-28-24-33(25-29-35)17-11-9-7-2)48-47(45)63-52(64-48)44(55-5)51(58)60-31-30-53(3,4)59;1-29(2,35)12-13-36-27(34)22(31-3)28-37-25-23(32)18-19(24(33)26(25)38-28)21-15-9-5-7-11-17(15)30(21)16-10-6-4-8-14(16)20(18)30;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;1-2-3-4-5-10-6-8-11(9-7-10)12(13)14;1-8(2,11)4-6-12-7(10)3-5-9;1-5(2,7)3-4-6;4-2-1-3(5)6;2*1-2(3)4;1-4(2)3/h12-15,18-21,32-35,42-43,59H,6-11,16-17,22-31H2,1-4H3;4-11,20-22,28,32-33,35H,12-13H2,1-2H3;1-4,7-10,19-20H,5-6,11-12H2,(H-,28,29);10-11H,2-9H2,1H3,(H,13,14);11H,3-4,6H2,1-2H3;6-7H,3-4H2,1-2H3;1H2,(H,5,6);2*1H3,(H,3,4)
• InChIKey: MWXWMNNDBACYKN-UHFFFAOYSA-N
• XLogP: 27.56
• TPSA: 541.98 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 33
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2685.26
LogP ≤ 5	27.56
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)O.CC(=O)[O-].CC(C)(O)CCO.CC(C)(O)CCOC(=O)CC#N.CCCCCC1CCC(C(=O)O)CC1.N#CCC(=O)O.O=S(Cl)Cl.Oc1c2c(c(O)c3sc(=[N+]4CCCC4)sc13)C1c3ccccc3C13c1ccccc1C23.[C-]#[N+]C(C(=O)OCCC(C)(C)O)=C1Sc2c(OC(=O)C3CCC(CCCCC)CC3)c3c(c(OC(=O)C4CCC(CCCCC)CC4)c2S1)C1c2ccccc2C12c1ccccc1C32.[C-]#[N+]C(C(=O)OCCC(C)(C)O)C1Sc2c(O)c3c(c(O)c2S1)C1c2ccccc2C12c1ccccc1C32.

What is the InChIKey of 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?

The InChIKey is MWXWMNNDBACYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H63NO7S2.C30H25NO5S2.C26H19NO2S2.C12H22O2.C8H13NO3.C5H12O2.C3H3NO2.2C2H4O2.Cl2OS/c1-6-8-10-16-32-22-26-34(27-23-32)49(56)61-45-40-41(43-37-19-13-15-21-39(37)54(43)38-20-14-12-18-36(38)42(40)54)46(62-50(57)35-28-24-33(25-29-35)17-11-9-7-2)48-47(45)63-52(64-48)44(55-5)51(58)60-31-30-53(3,4)59;1-29(2,35)12-13-36-27(34)22(31-3)28-37-25-23(32)18-19(24(33)26(25)38-28)21-15-9-5-7-11-17(15)30(21)16-10-6-4-8-14(16)20(18)30;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;1-2-3-4-5-10-6-8-11(9-7-10)12(13)14;1-8(2,11)4-6-12-7(10)3-5-9;1-5(2,7)3-4-6;4-2-1-3(5)6;2*1-2(3)4;1-4(2)3/h12-15,18-21,32-35,42-43,59H,6-11,16-17,22-31H2,1-4H3;4-11,20-22,28,32-33,35H,12-13H2,1-2H3;1-4,7-10,19-20H,5-6,11-12H2,(H-,28,29);10-11H,2-9H2,1H3,(H,13,14);11H,3-4,6H2,1-2H3;6-7H,3-4H2,1-2H3;1H2,(H,5,6);2*1H3,(H,3,4);.

What are the key properties of 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?

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 has a molecular weight of 2685.26 g/mol, XLogP of 27.56, 33 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162242642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).