ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C32H43N3O4 — CID 134141833

IUPACethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-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[C@@H]4n1cc(COc2ccc(C=O)cc2)nn1
InChIInChI=1S/C32H43N3O4/c1-5-38-28(37)31(4)14-6-13-30(3)25(31)12-16-32-17-27(29(2,21-32)15-11-26(30)32)35-18-23(33-34-35)20-39-24-9-7-22(19-36)8-10-24/h7-10,18-19,25-27H,5-6,11-17,20-21H2,1-4H3/t25-,26-,27-,29-,30+,31+,32-/m0/s1
InChIKeyAUWMXYKJRHDJNX-OQGDWMRESA-N
MW533.71 g/mol
LogP6.58
Rot. Bonds7

About ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 134141833) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID134141833
Molecular FormulaC32H43N3O4
Molecular Weight533.71 g/mol
Exact Mass533.33
IUPAC Nameethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-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[C@@H]4n1cc(COc2ccc(C=O)cc2)nn1
InChIInChI=1S/C32H43N3O4/c1-5-38-28(37)31(4)14-6-13-30(3)25(31)12-16-32-17-27(29(2,21-32)15-11-26(30)32)35-18-23(33-34-35)20-39-24-9-7-22(19-36)8-10-24/h7-10,18-19,25-27H,5-6,11-17,20-21H2,1-4H3/t25-,26-,27-,29-,30+,31+,32-/m0/s1
InChIKeyAUWMXYKJRHDJNX-OQGDWMRESA-N
XLogP6.58
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Related Compounds

ethyl (1R,5R,9S,13S,14R)-14-[(2-aminocyclohexyl)carbamothioylamino]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 134847356
ethyl (1R,4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-[(E)-3-quinoxalin-6-ylprop-2-enoxy]iminotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 155564213
ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(2,6-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate
CID 71740919
ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-phenyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate
CID 71740314
methyl (1S,4aS,10aR)-1,4a-dimethyl-6-[(1-phenyltriazol-4-yl)methoxy]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 54763561
ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 44590333
(1R,4R,5S,9R,13S,14S)-14-acetyloxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 23857578
ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-methylphenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate
CID 71739933
(1R,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 122164555
ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-azahexacyclo[11.9.1.01,10.04,9.014,22.016,21]tricosa-14(22),16,18,20-tetraene-5-carboxylate
CID 44590396
ethyl (1S,4S,5R,9S,10S,13S,15R)-15-(hydroxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 44590790
ethyl (1S,4S,5R,9S,10S,13S)-16-[(4-bromophenyl)carbamothioyl]-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14,17-diene-5-carboxylate
CID 71559556

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 134141833) is ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-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[C@@H]4n1cc(COc2ccc(C=O)cc2)nn1.
What is the InChIKey of ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is AUWMXYKJRHDJNX-OQGDWMRESA-N. The full InChI is InChI=1S/C32H43N3O4/c1-5-38-28(37)31(4)14-6-13-30(3)25(31)12-16-32-17-27(29(2,21-32)15-11-26(30)32)35-18-23(33-34-35)20-39-24-9-7-22(19-36)8-10-24/h7-10,18-19,25-27H,5-6,11-17,20-21H2,1-4H3/t25-,26-,27-,29-,30+,31+,32-/m0/s1.
What are the key properties of ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 533.71 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 134141833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).