ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formyl-2-methoxyphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C33H45N3O5 — CID 134137259

IUPACethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formyl-2-methoxyphenoxy)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)cc2OC)nn1
InChIInChI=1S/C33H45N3O5/c1-6-40-29(38)32(4)13-7-12-31(3)26(32)11-15-33-17-28(30(2,21-33)14-10-27(31)33)36-18-23(34-35-36)20-41-24-9-8-22(19-37)16-25(24)39-5/h8-9,16,18-19,26-28H,6-7,10-15,17,20-21H2,1-5H3/t26-,27-,28-,30-,31+,32+,33-/m0/s1
InChIKeyIFQBTZFIXLKHKC-HMFNEEIUSA-N
MW563.74 g/mol
LogP6.59
Rot. Bonds8

About ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formyl-2-methoxyphenoxy)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-formyl-2-methoxyphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 134137259) has the molecular formula C33H45N3O5 and a molecular weight of 563.74 g/mol. Its IUPAC name is ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formyl-2-methoxyphenoxy)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-formyl-2-methoxyphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID134137259
Molecular FormulaC33H45N3O5
Molecular Weight563.74 g/mol
Exact Mass563.34
IUPAC Nameethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formyl-2-methoxyphenoxy)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)cc2OC)nn1
InChIInChI=1S/C33H45N3O5/c1-6-40-29(38)32(4)13-7-12-31(3)26(32)11-15-33-17-28(30(2,21-33)14-10-27(31)33)36-18-23(34-35-36)20-41-24-9-8-22(19-37)16-25(24)39-5/h8-9,16,18-19,26-28H,6-7,10-15,17,20-21H2,1-5H3/t26-,27-,28-,30-,31+,32+,33-/m0/s1
InChIKeyIFQBTZFIXLKHKC-HMFNEEIUSA-N
XLogP6.59
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formyl-2-methoxyphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formyl-2-methoxyphenoxy)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-formyl-2-methoxyphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 134137259) is ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formyl-2-methoxyphenoxy)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-formyl-2-methoxyphenoxy)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-formyl-2-methoxyphenoxy)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)cc2OC)nn1.
What is the InChIKey of ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formyl-2-methoxyphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is IFQBTZFIXLKHKC-HMFNEEIUSA-N. The full InChI is InChI=1S/C33H45N3O5/c1-6-40-29(38)32(4)13-7-12-31(3)26(32)11-15-33-17-28(30(2,21-33)14-10-27(31)33)36-18-23(34-35-36)20-41-24-9-8-22(19-37)16-25(24)39-5/h8-9,16,18-19,26-28H,6-7,10-15,17,20-21H2,1-5H3/t26-,27-,28-,30-,31+,32+,33-/m0/s1.
What are the key properties of ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formyl-2-methoxyphenoxy)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-formyl-2-methoxyphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 563.74 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formyl-2-methoxyphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 134137259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).