[(2R,16S)-21-[cyano(isocyano)methylidene]-24-(cyclohexanecarbonyloxy)-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] cyclohexanecarboxylate

C39H32N2O4S2 — CID 58453139

IUPAC[(2R,16S)-21-[cyano(isocyano)methylidene]-24-(cyclohexanecarbonyloxy)-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] cyclohexanecarboxylate
SMILES[C-]#[N+]/C(C#N)=C1/Sc2c(OC(=O)C3CCCCC3)c3c(c(OC(=O)C4CCCCC4)c2S1)[C@@H]1c2ccccc2C12c1ccccc1[C@H]32
InChIInChI=1S/C39H32N2O4S2/c1-41-27(20-40)38-46-34-32(44-36(42)21-12-4-2-5-13-21)28-29(33(35(34)47-38)45-37(43)22-14-6-3-7-15-22)31-24-17-9-11-19-26(24)39(31)25-18-10-8-16-23(25)30(28)39/h8-11,16-19,21-22,30-31H,2-7,12-15H2/b38-27-/t30-,31+,39?/m1/s1
InChIKeyVDQBYYRAFFSKCE-HPCVFXNBSA-N
MW656.83 g/mol
LogP9.36
Rot. Bonds4

About [(2R,16S)-21-[cyano(isocyano)methylidene]-24-(cyclohexanecarbonyloxy)-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] cyclohexanecarboxylate

[(2R,16S)-21-[cyano(isocyano)methylidene]-24-(cyclohexanecarbonyloxy)-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] cyclohexanecarboxylate (PubChem CID 58453139) has the molecular formula C39H32N2O4S2 and a molecular weight of 656.83 g/mol. Its IUPAC name is [(2R,16S)-21-[cyano(isocyano)methylidene]-24-(cyclohexanecarbonyloxy)-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] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(2R,16S)-21-[cyano(isocyano)methylidene]-24-(cyclohexanecarbonyloxy)-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] cyclohexanecarboxylate
PubChem CID58453139
Molecular FormulaC39H32N2O4S2
Molecular Weight656.83 g/mol
Exact Mass656.18
IUPAC Name[(2R,16S)-21-[cyano(isocyano)methylidene]-24-(cyclohexanecarbonyloxy)-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] cyclohexanecarboxylate
SMILES[C-]#[N+]/C(C#N)=C1/Sc2c(OC(=O)C3CCCCC3)c3c(c(OC(=O)C4CCCCC4)c2S1)[C@@H]1c2ccccc2C12c1ccccc1[C@H]32
InChIInChI=1S/C39H32N2O4S2/c1-41-27(20-40)38-46-34-32(44-36(42)21-12-4-2-5-13-21)28-29(33(35(34)47-38)45-37(43)22-14-6-3-7-15-22)31-24-17-9-11-19-26(24)39(31)25-18-10-8-16-23(25)30(28)39/h8-11,16-19,21-22,30-31H,2-7,12-15H2/b38-27-/t30-,31+,39?/m1/s1
InChIKeyVDQBYYRAFFSKCE-HPCVFXNBSA-N
XLogP9.36
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.83
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(cyclohexanecarbonyloxy)-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] cyclohexanecarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,16S)-21-[cyano(isocyano)methylidene]-24-(cyclohexanecarbonyloxy)-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] cyclohexanecarboxylate?
The IUPAC name of [(2R,16S)-21-[cyano(isocyano)methylidene]-24-(cyclohexanecarbonyloxy)-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] cyclohexanecarboxylate (CID 58453139) is [(2R,16S)-21-[cyano(isocyano)methylidene]-24-(cyclohexanecarbonyloxy)-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] cyclohexanecarboxylate.
What is the SMILES notation for [(2R,16S)-21-[cyano(isocyano)methylidene]-24-(cyclohexanecarbonyloxy)-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] cyclohexanecarboxylate?
The canonical SMILES for [(2R,16S)-21-[cyano(isocyano)methylidene]-24-(cyclohexanecarbonyloxy)-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] cyclohexanecarboxylate is [C-]#[N+]/C(C#N)=C1/Sc2c(OC(=O)C3CCCCC3)c3c(c(OC(=O)C4CCCCC4)c2S1)[C@@H]1c2ccccc2C12c1ccccc1[C@H]32.
What is the InChIKey of [(2R,16S)-21-[cyano(isocyano)methylidene]-24-(cyclohexanecarbonyloxy)-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] cyclohexanecarboxylate?
The InChIKey is VDQBYYRAFFSKCE-HPCVFXNBSA-N. The full InChI is InChI=1S/C39H32N2O4S2/c1-41-27(20-40)38-46-34-32(44-36(42)21-12-4-2-5-13-21)28-29(33(35(34)47-38)45-37(43)22-14-6-3-7-15-22)31-24-17-9-11-19-26(24)39(31)25-18-10-8-16-23(25)30(28)39/h8-11,16-19,21-22,30-31H,2-7,12-15H2/b38-27-/t30-,31+,39?/m1/s1.
What are the key properties of [(2R,16S)-21-[cyano(isocyano)methylidene]-24-(cyclohexanecarbonyloxy)-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] cyclohexanecarboxylate?
[(2R,16S)-21-[cyano(isocyano)methylidene]-24-(cyclohexanecarbonyloxy)-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] cyclohexanecarboxylate has a molecular weight of 656.83 g/mol, XLogP of 9.36, 4 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-(cyclohexanecarbonyloxy)-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] cyclohexanecarboxylate is sourced from PubChem (CID 58453139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).