ethyl (1S,4S,5R,9S,10S,13S,14S,18S)-5,9,13-trimethyl-15-[(4-methylphenyl)carbamothioyl]-16-oxa-15-azapentacyclo[11.5.1.01,10.04,9.014,18]nonadecane-5-carboxylate

C31H44N2O3S — CID 71561067

IUPACethyl (1S,4S,5R,9S,10S,13S,14S,18S)-5,9,13-trimethyl-15-[(4-methylphenyl)carbamothioyl]-16-oxa-15-azapentacyclo[11.5.1.01,10.04,9.014,18]nonadecane-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H]1CON(C(=S)Nc2ccc(C)cc2)[C@@H]14
InChIInChI=1S/C31H44N2O3S/c1-6-35-26(34)30(5)15-7-14-29(4)23(30)13-17-31-19-28(3,16-12-24(29)31)25-22(31)18-36-33(25)27(37)32-21-10-8-20(2)9-11-21/h8-11,22-25H,6-7,12-19H2,1-5H3,(H,32,37)/t22-,23+,24+,25+,28+,29-,30-,31-/m1/s1
InChIKeyGPIHXYKMPUMDIH-SZZHFKBWSA-N
MW524.77 g/mol
LogP6.90
Rot. Bonds3

About ethyl (1S,4S,5R,9S,10S,13S,14S,18S)-5,9,13-trimethyl-15-[(4-methylphenyl)carbamothioyl]-16-oxa-15-azapentacyclo[11.5.1.01,10.04,9.014,18]nonadecane-5-carboxylate

ethyl (1S,4S,5R,9S,10S,13S,14S,18S)-5,9,13-trimethyl-15-[(4-methylphenyl)carbamothioyl]-16-oxa-15-azapentacyclo[11.5.1.01,10.04,9.014,18]nonadecane-5-carboxylate (PubChem CID 71561067) has the molecular formula C31H44N2O3S and a molecular weight of 524.77 g/mol. Its IUPAC name is ethyl (1S,4S,5R,9S,10S,13S,14S,18S)-5,9,13-trimethyl-15-[(4-methylphenyl)carbamothioyl]-16-oxa-15-azapentacyclo[11.5.1.01,10.04,9.014,18]nonadecane-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5R,9S,10S,13S,14S,18S)-5,9,13-trimethyl-15-[(4-methylphenyl)carbamothioyl]-16-oxa-15-azapentacyclo[11.5.1.01,10.04,9.014,18]nonadecane-5-carboxylate
PubChem CID71561067
Molecular FormulaC31H44N2O3S
Molecular Weight524.77 g/mol
Exact Mass524.31
IUPAC Nameethyl (1S,4S,5R,9S,10S,13S,14S,18S)-5,9,13-trimethyl-15-[(4-methylphenyl)carbamothioyl]-16-oxa-15-azapentacyclo[11.5.1.01,10.04,9.014,18]nonadecane-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H]1CON(C(=S)Nc2ccc(C)cc2)[C@@H]14
InChIInChI=1S/C31H44N2O3S/c1-6-35-26(34)30(5)15-7-14-29(4)23(30)13-17-31-19-28(3,16-12-24(29)31)25-22(31)18-36-33(25)27(37)32-21-10-8-20(2)9-11-21/h8-11,22-25H,6-7,12-19H2,1-5H3,(H,32,37)/t22-,23+,24+,25+,28+,29-,30-,31-/m1/s1
InChIKeyGPIHXYKMPUMDIH-SZZHFKBWSA-N
XLogP6.90
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.77
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl (1S,4S,5R,9S,10S,13S,14S,18S)-5,9,13-trimethyl-15-[(4-methylphenyl)carbamothioyl]-16-oxa-15-azapentacyclo[11.5.1.01,10.04,9.014,18]nonadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5R,9S,10S,13S,14S,18S)-5,9,13-trimethyl-15-[(4-methylphenyl)carbamothioyl]-16-oxa-15-azapentacyclo[11.5.1.01,10.04,9.014,18]nonadecane-5-carboxylate?
The IUPAC name of ethyl (1S,4S,5R,9S,10S,13S,14S,18S)-5,9,13-trimethyl-15-[(4-methylphenyl)carbamothioyl]-16-oxa-15-azapentacyclo[11.5.1.01,10.04,9.014,18]nonadecane-5-carboxylate (CID 71561067) is ethyl (1S,4S,5R,9S,10S,13S,14S,18S)-5,9,13-trimethyl-15-[(4-methylphenyl)carbamothioyl]-16-oxa-15-azapentacyclo[11.5.1.01,10.04,9.014,18]nonadecane-5-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5R,9S,10S,13S,14S,18S)-5,9,13-trimethyl-15-[(4-methylphenyl)carbamothioyl]-16-oxa-15-azapentacyclo[11.5.1.01,10.04,9.014,18]nonadecane-5-carboxylate?
The canonical SMILES for ethyl (1S,4S,5R,9S,10S,13S,14S,18S)-5,9,13-trimethyl-15-[(4-methylphenyl)carbamothioyl]-16-oxa-15-azapentacyclo[11.5.1.01,10.04,9.014,18]nonadecane-5-carboxylate is CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H]1CON(C(=S)Nc2ccc(C)cc2)[C@@H]14.
What is the InChIKey of ethyl (1S,4S,5R,9S,10S,13S,14S,18S)-5,9,13-trimethyl-15-[(4-methylphenyl)carbamothioyl]-16-oxa-15-azapentacyclo[11.5.1.01,10.04,9.014,18]nonadecane-5-carboxylate?
The InChIKey is GPIHXYKMPUMDIH-SZZHFKBWSA-N. The full InChI is InChI=1S/C31H44N2O3S/c1-6-35-26(34)30(5)15-7-14-29(4)23(30)13-17-31-19-28(3,16-12-24(29)31)25-22(31)18-36-33(25)27(37)32-21-10-8-20(2)9-11-21/h8-11,22-25H,6-7,12-19H2,1-5H3,(H,32,37)/t22-,23+,24+,25+,28+,29-,30-,31-/m1/s1.
What are the key properties of ethyl (1S,4S,5R,9S,10S,13S,14S,18S)-5,9,13-trimethyl-15-[(4-methylphenyl)carbamothioyl]-16-oxa-15-azapentacyclo[11.5.1.01,10.04,9.014,18]nonadecane-5-carboxylate?
ethyl (1S,4S,5R,9S,10S,13S,14S,18S)-5,9,13-trimethyl-15-[(4-methylphenyl)carbamothioyl]-16-oxa-15-azapentacyclo[11.5.1.01,10.04,9.014,18]nonadecane-5-carboxylate has a molecular weight of 524.77 g/mol, XLogP of 6.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,5R,9S,10S,13S,14S,18S)-5,9,13-trimethyl-15-[(4-methylphenyl)carbamothioyl]-16-oxa-15-azapentacyclo[11.5.1.01,10.04,9.014,18]nonadecane-5-carboxylate is sourced from PubChem (CID 71561067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).