[(2R,16S)-21-[cyano(isocyano)methylidene]-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

C49H52N2O4S2 — CID 58453138

IUPAC[(2R,16S)-21-[cyano(isocyano)methylidene]-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#N)=C1/Sc2c(OC(=O)C3CCC(CCCCC)CC3)c3c(c(OC(=O)C4CCC(CCCCC)CC4)c2S1)[C@@H]1c2ccccc2C12c1ccccc1[C@H]32
InChIInChI=1S/C49H52N2O4S2/c1-4-6-8-14-29-20-24-31(25-21-29)46(52)54-42-38-39(41-34-17-11-13-19-36(34)49(41)35-18-12-10-16-33(35)40(38)49)43(45-44(42)56-48(57-45)37(28-50)51-3)55-47(53)32-26-22-30(23-27-32)15-9-7-5-2/h10-13,16-19,29-32,40-41H,4-9,14-15,20-27H2,1-2H3/b48-37-/t29?,30?,31?,32?,40-,41+,49?/m1/s1
InChIKeyNRJOPGTUDCFNFO-DNUDYEBKSA-N
MW797.10 g/mol
LogP12.97
Rot. Bonds12

About [(2R,16S)-21-[cyano(isocyano)methylidene]-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,16S)-21-[cyano(isocyano)methylidene]-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 58453138) has the molecular formula C49H52N2O4S2 and a molecular weight of 797.10 g/mol. Its IUPAC name is [(2R,16S)-21-[cyano(isocyano)methylidene]-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,16S)-21-[cyano(isocyano)methylidene]-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 CID58453138
Molecular FormulaC49H52N2O4S2
Molecular Weight797.10 g/mol
Exact Mass796.34
IUPAC Name[(2R,16S)-21-[cyano(isocyano)methylidene]-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#N)=C1/Sc2c(OC(=O)C3CCC(CCCCC)CC3)c3c(c(OC(=O)C4CCC(CCCCC)CC4)c2S1)[C@@H]1c2ccccc2C12c1ccccc1[C@H]32
InChIInChI=1S/C49H52N2O4S2/c1-4-6-8-14-29-20-24-31(25-21-29)46(52)54-42-38-39(41-34-17-11-13-19-36(34)49(41)35-18-12-10-16-33(35)40(38)49)43(45-44(42)56-48(57-45)37(28-50)51-3)55-47(53)32-26-22-30(23-27-32)15-9-7-5-2/h10-13,16-19,29-32,40-41H,4-9,14-15,20-27H2,1-2H3/b48-37-/t29?,30?,31?,32?,40-,41+,49?/m1/s1
InChIKeyNRJOPGTUDCFNFO-DNUDYEBKSA-N
XLogP12.97
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.10
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,16S)-21-[cyano(isocyano)methylidene]-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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Frequently Asked Questions

What is the IUPAC name of [(2R,16S)-21-[cyano(isocyano)methylidene]-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,16S)-21-[cyano(isocyano)methylidene]-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 58453138) is [(2R,16S)-21-[cyano(isocyano)methylidene]-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,16S)-21-[cyano(isocyano)methylidene]-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,16S)-21-[cyano(isocyano)methylidene]-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#N)=C1/Sc2c(OC(=O)C3CCC(CCCCC)CC3)c3c(c(OC(=O)C4CCC(CCCCC)CC4)c2S1)[C@@H]1c2ccccc2C12c1ccccc1[C@H]32.
What is the InChIKey of [(2R,16S)-21-[cyano(isocyano)methylidene]-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 NRJOPGTUDCFNFO-DNUDYEBKSA-N. The full InChI is InChI=1S/C49H52N2O4S2/c1-4-6-8-14-29-20-24-31(25-21-29)46(52)54-42-38-39(41-34-17-11-13-19-36(34)49(41)35-18-12-10-16-33(35)40(38)49)43(45-44(42)56-48(57-45)37(28-50)51-3)55-47(53)32-26-22-30(23-27-32)15-9-7-5-2/h10-13,16-19,29-32,40-41H,4-9,14-15,20-27H2,1-2H3/b48-37-/t29?,30?,31?,32?,40-,41+,49?/m1/s1.
What are the key properties of [(2R,16S)-21-[cyano(isocyano)methylidene]-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,16S)-21-[cyano(isocyano)methylidene]-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 797.10 g/mol, XLogP of 12.97, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,16S)-21-[cyano(isocyano)methylidene]-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 58453138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).