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

C33H45N3O4 — CID 134138184

IUPACethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-acetylphenoxy)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(C)=O)cc2)nn1
InChIInChI=1S/C33H45N3O4/c1-6-39-29(38)32(5)15-7-14-31(4)26(32)13-17-33-18-28(30(3,21-33)16-12-27(31)33)36-19-24(34-35-36)20-40-25-10-8-23(9-11-25)22(2)37/h8-11,19,26-28H,6-7,12-18,20-21H2,1-5H3/t26-,27-,28-,30-,31+,32+,33-/m0/s1
InChIKeyKAZKELNNSALTJC-HMFNEEIUSA-N
MW547.74 g/mol
LogP6.97
Rot. Bonds7

About ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-acetylphenoxy)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-acetylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 134138184) has the molecular formula C33H45N3O4 and a molecular weight of 547.74 g/mol. Its IUPAC name is ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-acetylphenoxy)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-acetylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID134138184
Molecular FormulaC33H45N3O4
Molecular Weight547.74 g/mol
Exact Mass547.34
IUPAC Nameethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-acetylphenoxy)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(C)=O)cc2)nn1
InChIInChI=1S/C33H45N3O4/c1-6-39-29(38)32(5)15-7-14-31(4)26(32)13-17-33-18-28(30(3,21-33)16-12-27(31)33)36-19-24(34-35-36)20-40-25-10-8-23(9-11-25)22(2)37/h8-11,19,26-28H,6-7,12-18,20-21H2,1-5H3/t26-,27-,28-,30-,31+,32+,33-/m0/s1
InChIKeyKAZKELNNSALTJC-HMFNEEIUSA-N
XLogP6.97
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-acetylphenoxy)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-acetylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 134138184) is ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-acetylphenoxy)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-acetylphenoxy)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-acetylphenoxy)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(C)=O)cc2)nn1.
What is the InChIKey of ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-acetylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is KAZKELNNSALTJC-HMFNEEIUSA-N. The full InChI is InChI=1S/C33H45N3O4/c1-6-39-29(38)32(5)15-7-14-31(4)26(32)13-17-33-18-28(30(3,21-33)16-12-27(31)33)36-19-24(34-35-36)20-40-25-10-8-23(9-11-25)22(2)37/h8-11,19,26-28H,6-7,12-18,20-21H2,1-5H3/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-acetylphenoxy)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-acetylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 547.74 g/mol, XLogP of 6.97, 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-acetylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 134138184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).