[(2R,16S)-24-(4-butylcyclohexanecarbonyl)oxy-21-[cyano(isocyano)methylidene]-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-butylcyclohexane-1-carboxylate

C47H48N2O4S2 — CID 58453142

IUPAC[(2R,16S)-24-(4-butylcyclohexanecarbonyl)oxy-21-[cyano(isocyano)methylidene]-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-butylcyclohexane-1-carboxylate
SMILES[C-]#[N+]/C(C#N)=C1/Sc2c(OC(=O)C3CCC(CCCC)CC3)c3c(c(OC(=O)C4CCC(CCCC)CC4)c2S1)[C@@H]1c2ccccc2C12c1ccccc1[C@H]32
InChIInChI=1S/C47H48N2O4S2/c1-4-6-12-27-18-22-29(23-19-27)44(50)52-40-36-37(39-32-15-9-11-17-34(32)47(39)33-16-10-8-14-31(33)38(36)47)41(43-42(40)54-46(55-43)35(26-48)49-3)53-45(51)30-24-20-28(21-25-30)13-7-5-2/h8-11,14-17,27-30,38-39H,4-7,12-13,18-25H2,1-2H3/b46-35-/t27?,28?,29?,30?,38-,39+,47?/m1/s1
InChIKeyUBIUSAORMBYLIA-VBGUSODMSA-N
MW769.04 g/mol
LogP12.19
Rot. Bonds10

About [(2R,16S)-24-(4-butylcyclohexanecarbonyl)oxy-21-[cyano(isocyano)methylidene]-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-butylcyclohexane-1-carboxylate

[(2R,16S)-24-(4-butylcyclohexanecarbonyl)oxy-21-[cyano(isocyano)methylidene]-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-butylcyclohexane-1-carboxylate (PubChem CID 58453142) has the molecular formula C47H48N2O4S2 and a molecular weight of 769.04 g/mol. Its IUPAC name is [(2R,16S)-24-(4-butylcyclohexanecarbonyl)oxy-21-[cyano(isocyano)methylidene]-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-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(2R,16S)-24-(4-butylcyclohexanecarbonyl)oxy-21-[cyano(isocyano)methylidene]-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-butylcyclohexane-1-carboxylate
PubChem CID58453142
Molecular FormulaC47H48N2O4S2
Molecular Weight769.04 g/mol
Exact Mass768.31
IUPAC Name[(2R,16S)-24-(4-butylcyclohexanecarbonyl)oxy-21-[cyano(isocyano)methylidene]-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-butylcyclohexane-1-carboxylate
SMILES[C-]#[N+]/C(C#N)=C1/Sc2c(OC(=O)C3CCC(CCCC)CC3)c3c(c(OC(=O)C4CCC(CCCC)CC4)c2S1)[C@@H]1c2ccccc2C12c1ccccc1[C@H]32
InChIInChI=1S/C47H48N2O4S2/c1-4-6-12-27-18-22-29(23-19-27)44(50)52-40-36-37(39-32-15-9-11-17-34(32)47(39)33-16-10-8-14-31(33)38(36)47)41(43-42(40)54-46(55-43)35(26-48)49-3)53-45(51)30-24-20-28(21-25-30)13-7-5-2/h8-11,14-17,27-30,38-39H,4-7,12-13,18-25H2,1-2H3/b46-35-/t27?,28?,29?,30?,38-,39+,47?/m1/s1
InChIKeyUBIUSAORMBYLIA-VBGUSODMSA-N
XLogP12.19
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.04
LogP ≤ 512.19
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)-24-(4-butylcyclohexanecarbonyl)oxy-21-[cyano(isocyano)methylidene]-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-butylcyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,16S)-24-(4-butylcyclohexanecarbonyl)oxy-21-[cyano(isocyano)methylidene]-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-butylcyclohexane-1-carboxylate?
The IUPAC name of [(2R,16S)-24-(4-butylcyclohexanecarbonyl)oxy-21-[cyano(isocyano)methylidene]-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-butylcyclohexane-1-carboxylate (CID 58453142) is [(2R,16S)-24-(4-butylcyclohexanecarbonyl)oxy-21-[cyano(isocyano)methylidene]-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-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [(2R,16S)-24-(4-butylcyclohexanecarbonyl)oxy-21-[cyano(isocyano)methylidene]-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-butylcyclohexane-1-carboxylate?
The canonical SMILES for [(2R,16S)-24-(4-butylcyclohexanecarbonyl)oxy-21-[cyano(isocyano)methylidene]-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-butylcyclohexane-1-carboxylate is [C-]#[N+]/C(C#N)=C1/Sc2c(OC(=O)C3CCC(CCCC)CC3)c3c(c(OC(=O)C4CCC(CCCC)CC4)c2S1)[C@@H]1c2ccccc2C12c1ccccc1[C@H]32.
What is the InChIKey of [(2R,16S)-24-(4-butylcyclohexanecarbonyl)oxy-21-[cyano(isocyano)methylidene]-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-butylcyclohexane-1-carboxylate?
The InChIKey is UBIUSAORMBYLIA-VBGUSODMSA-N. The full InChI is InChI=1S/C47H48N2O4S2/c1-4-6-12-27-18-22-29(23-19-27)44(50)52-40-36-37(39-32-15-9-11-17-34(32)47(39)33-16-10-8-14-31(33)38(36)47)41(43-42(40)54-46(55-43)35(26-48)49-3)53-45(51)30-24-20-28(21-25-30)13-7-5-2/h8-11,14-17,27-30,38-39H,4-7,12-13,18-25H2,1-2H3/b46-35-/t27?,28?,29?,30?,38-,39+,47?/m1/s1.
What are the key properties of [(2R,16S)-24-(4-butylcyclohexanecarbonyl)oxy-21-[cyano(isocyano)methylidene]-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-butylcyclohexane-1-carboxylate?
[(2R,16S)-24-(4-butylcyclohexanecarbonyl)oxy-21-[cyano(isocyano)methylidene]-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-butylcyclohexane-1-carboxylate has a molecular weight of 769.04 g/mol, XLogP of 12.19, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,16S)-24-(4-butylcyclohexanecarbonyl)oxy-21-[cyano(isocyano)methylidene]-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-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 58453142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).