[(2R)-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

C54H63NO7S2 — CID 123359859

IUPAC[(2R)-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
SMILES[C-]#[N+]/C(C(=O)OCCC(C)(C)O)=C1\Sc2c(OC(=O)C3CCC(CCCCC)CC3)c3c(c(OC(=O)C4CCC(CCCCC)CC4)c2S1)[C@@H]1c2ccccc2C12c1ccccc1C32
InChIInChI=1S/C54H63NO7S2/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/h12-15,18-21,32-35,42-43,59H,6-11,16-17,22-31H2,1-4H3/b52-44-/t32?,33?,34?,35?,42-,43?,54?/m0/s1
InChIKeyMQBJEJSEAIFVNV-KDVAYJLMSA-N
MW902.23 g/mol
LogP13.15
Rot. Bonds16

About [(2R)-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

[(2R)-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 (PubChem CID 123359859) has the molecular formula C54H63NO7S2 and a molecular weight of 902.23 g/mol. Its IUPAC name is [(2R)-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.

Molecular Properties

Compound Name[(2R)-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
PubChem CID123359859
Molecular FormulaC54H63NO7S2
Molecular Weight902.23 g/mol
Exact Mass901.40
IUPAC Name[(2R)-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
SMILES[C-]#[N+]/C(C(=O)OCCC(C)(C)O)=C1\Sc2c(OC(=O)C3CCC(CCCCC)CC3)c3c(c(OC(=O)C4CCC(CCCCC)CC4)c2S1)[C@@H]1c2ccccc2C12c1ccccc1C32
InChIInChI=1S/C54H63NO7S2/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/h12-15,18-21,32-35,42-43,59H,6-11,16-17,22-31H2,1-4H3/b52-44-/t32?,33?,34?,35?,42-,43?,54?/m0/s1
InChIKeyMQBJEJSEAIFVNV-KDVAYJLMSA-N
XLogP13.15
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.23
LogP ≤ 513.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(2R)-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 with MolForge

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Related Compounds

[2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 76625034
[(2E)-2-[1-isocyano-2-(3-methoxy-3-methylbutoxy)-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 123375810
[4-[[2,6-bis[cyano(isocyano)methylidene]-8-[4-[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxycarbonyl]cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;[4-[4-[[8-[4-[4-(4-butylcyclohexanecarbonyl)oxycyclohexyl]cyclohexanecarbonyl]oxy-6-(1-cyano-2-methoxy-2-oxoethylidene)-2-(1-isocyano-2-methoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxycarbonyl]cyclohexyl]cyclohexyl] 4-butylcyclohexane-1-carboxylate;[4-[[6-[1-cyano-2-(2-methoxyethoxy)-2-oxoethylidene]-2-[1-isocyano-2-(2-methoxyethoxy)-2-oxoethylidene]-8-[4-[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxycarbonyl]cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 158979300
(2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate
CID 139656979
[6-[cyano(isocyano)methylidene]-9-(cyclohexanecarbonyloxy)-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] cyclohexanecarboxylate
CID 58453141
[4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate
CID 89027883
(2-tert-butylphenyl) 4-butylcyclohexane-1-carboxylate
CID 19207032
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[4-[[2,6-bis[cyano(isocyano)methylidene]-8-[4-[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxycarbonyl]cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 59335438
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
butyl 4-[4-[2-cyano-2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetyl]oxycyclohexanecarbonyl]oxybenzoate;butyl 4-[4-[2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-isocyanoacetyl]oxycyclohexanecarbonyl]oxybenzoate
CID 158086716

Frequently Asked Questions

What is the IUPAC name of [(2R)-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?
The IUPAC name of [(2R)-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 (CID 123359859) is [(2R)-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.
What is the SMILES notation for [(2R)-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?
The canonical SMILES for [(2R)-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 is [C-]#[N+]/C(C(=O)OCCC(C)(C)O)=C1\Sc2c(OC(=O)C3CCC(CCCCC)CC3)c3c(c(OC(=O)C4CCC(CCCCC)CC4)c2S1)[C@@H]1c2ccccc2C12c1ccccc1C32.
What is the InChIKey of [(2R)-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?
The InChIKey is MQBJEJSEAIFVNV-KDVAYJLMSA-N. The full InChI is InChI=1S/C54H63NO7S2/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/h12-15,18-21,32-35,42-43,59H,6-11,16-17,22-31H2,1-4H3/b52-44-/t32?,33?,34?,35?,42-,43?,54?/m0/s1.
What are the key properties of [(2R)-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?
[(2R)-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 has a molecular weight of 902.23 g/mol, XLogP of 13.15, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-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 is sourced from PubChem (CID 123359859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).