[(2S,9R,16R,21E)-21-[cyano(isocyano)methylidene]-5-methyl-24-(4-pentylcyclohexanecarbonyl)oxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3(8),4,6,10,12,14,18,23-nonaen-18-yl] 4-pentylcyclohexane-1-carboxylate

C50H54N2O4S2 — CID 58453135

IUPAC[(2S,9R,16R,21E)-21-[cyano(isocyano)methylidene]-5-methyl-24-(4-pentylcyclohexanecarbonyl)oxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3(8),4,6,10,12,14,18,23-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]1c2ccccc2[C@@]12c1ccc(C)cc1[C@H]32
InChIInChI=1S/C50H54N2O4S2/c1-5-7-9-13-30-18-22-32(23-19-30)47(53)55-43-39-40(42-35-27-29(3)17-26-37(35)50(42)36-16-12-11-15-34(36)41(39)50)44(46-45(43)57-49(58-46)38(28-51)52-4)56-48(54)33-24-20-31(21-25-33)14-10-8-6-2/h11-12,15-17,26-27,30-33,41-42H,5-10,13-14,18-25H2,1-3H3/b49-38+/t30?,31?,32?,33?,41-,42+,50+/m0/s1
InChIKeyBVRIPAFFZSHXCY-LXZPYCGBSA-N
MW811.13 g/mol
LogP13.28
Rot. Bonds12

About [(2S,9R,16R,21E)-21-[cyano(isocyano)methylidene]-5-methyl-24-(4-pentylcyclohexanecarbonyl)oxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3(8),4,6,10,12,14,18,23-nonaen-18-yl] 4-pentylcyclohexane-1-carboxylate

[(2S,9R,16R,21E)-21-[cyano(isocyano)methylidene]-5-methyl-24-(4-pentylcyclohexanecarbonyl)oxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3(8),4,6,10,12,14,18,23-nonaen-18-yl] 4-pentylcyclohexane-1-carboxylate (PubChem CID 58453135) has the molecular formula C50H54N2O4S2 and a molecular weight of 811.13 g/mol. Its IUPAC name is [(2S,9R,16R,21E)-21-[cyano(isocyano)methylidene]-5-methyl-24-(4-pentylcyclohexanecarbonyl)oxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3(8),4,6,10,12,14,18,23-nonaen-18-yl] 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(2S,9R,16R,21E)-21-[cyano(isocyano)methylidene]-5-methyl-24-(4-pentylcyclohexanecarbonyl)oxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3(8),4,6,10,12,14,18,23-nonaen-18-yl] 4-pentylcyclohexane-1-carboxylate
PubChem CID58453135
Molecular FormulaC50H54N2O4S2
Molecular Weight811.13 g/mol
Exact Mass810.35
IUPAC Name[(2S,9R,16R,21E)-21-[cyano(isocyano)methylidene]-5-methyl-24-(4-pentylcyclohexanecarbonyl)oxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3(8),4,6,10,12,14,18,23-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]1c2ccccc2[C@@]12c1ccc(C)cc1[C@H]32
InChIInChI=1S/C50H54N2O4S2/c1-5-7-9-13-30-18-22-32(23-19-30)47(53)55-43-39-40(42-35-27-29(3)17-26-37(35)50(42)36-16-12-11-15-34(36)41(39)50)44(46-45(43)57-49(58-46)38(28-51)52-4)56-48(54)33-24-20-31(21-25-33)14-10-8-6-2/h11-12,15-17,26-27,30-33,41-42H,5-10,13-14,18-25H2,1-3H3/b49-38+/t30?,31?,32?,33?,41-,42+,50+/m0/s1
InChIKeyBVRIPAFFZSHXCY-LXZPYCGBSA-N
XLogP13.28
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.13
LogP ≤ 513.28
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 [(2S,9R,16R,21E)-21-[cyano(isocyano)methylidene]-5-methyl-24-(4-pentylcyclohexanecarbonyl)oxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3(8),4,6,10,12,14,18,23-nonaen-18-yl] 4-pentylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,9R,16R,21E)-21-[cyano(isocyano)methylidene]-5-methyl-24-(4-pentylcyclohexanecarbonyl)oxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3(8),4,6,10,12,14,18,23-nonaen-18-yl] 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of [(2S,9R,16R,21E)-21-[cyano(isocyano)methylidene]-5-methyl-24-(4-pentylcyclohexanecarbonyl)oxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3(8),4,6,10,12,14,18,23-nonaen-18-yl] 4-pentylcyclohexane-1-carboxylate (CID 58453135) is [(2S,9R,16R,21E)-21-[cyano(isocyano)methylidene]-5-methyl-24-(4-pentylcyclohexanecarbonyl)oxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3(8),4,6,10,12,14,18,23-nonaen-18-yl] 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for [(2S,9R,16R,21E)-21-[cyano(isocyano)methylidene]-5-methyl-24-(4-pentylcyclohexanecarbonyl)oxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3(8),4,6,10,12,14,18,23-nonaen-18-yl] 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for [(2S,9R,16R,21E)-21-[cyano(isocyano)methylidene]-5-methyl-24-(4-pentylcyclohexanecarbonyl)oxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3(8),4,6,10,12,14,18,23-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]1c2ccccc2[C@@]12c1ccc(C)cc1[C@H]32.
What is the InChIKey of [(2S,9R,16R,21E)-21-[cyano(isocyano)methylidene]-5-methyl-24-(4-pentylcyclohexanecarbonyl)oxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3(8),4,6,10,12,14,18,23-nonaen-18-yl] 4-pentylcyclohexane-1-carboxylate?
The InChIKey is BVRIPAFFZSHXCY-LXZPYCGBSA-N. The full InChI is InChI=1S/C50H54N2O4S2/c1-5-7-9-13-30-18-22-32(23-19-30)47(53)55-43-39-40(42-35-27-29(3)17-26-37(35)50(42)36-16-12-11-15-34(36)41(39)50)44(46-45(43)57-49(58-46)38(28-51)52-4)56-48(54)33-24-20-31(21-25-33)14-10-8-6-2/h11-12,15-17,26-27,30-33,41-42H,5-10,13-14,18-25H2,1-3H3/b49-38+/t30?,31?,32?,33?,41-,42+,50+/m0/s1.
What are the key properties of [(2S,9R,16R,21E)-21-[cyano(isocyano)methylidene]-5-methyl-24-(4-pentylcyclohexanecarbonyl)oxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3(8),4,6,10,12,14,18,23-nonaen-18-yl] 4-pentylcyclohexane-1-carboxylate?
[(2S,9R,16R,21E)-21-[cyano(isocyano)methylidene]-5-methyl-24-(4-pentylcyclohexanecarbonyl)oxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3(8),4,6,10,12,14,18,23-nonaen-18-yl] 4-pentylcyclohexane-1-carboxylate has a molecular weight of 811.13 g/mol, XLogP of 13.28, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,9R,16R,21E)-21-[cyano(isocyano)methylidene]-5-methyl-24-(4-pentylcyclohexanecarbonyl)oxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3(8),4,6,10,12,14,18,23-nonaen-18-yl] 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 58453135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).