ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C34H47N3O5 — CID 134132804

IUPACethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-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@H](Cn1cc(COc2ccc(C(C)=O)cc2)nn1)[C@H]4O
InChIInChI=1S/C34H47N3O5/c1-6-41-30(40)33(5)15-7-14-32(4)27(33)13-17-34-21-31(3,16-12-28(32)34)29(39)26(34)19-37-18-24(35-36-37)20-42-25-10-8-23(9-11-25)22(2)38/h8-11,18,26-29,39H,6-7,12-17,19-21H2,1-5H3/t26-,27+,28+,29-,31+,32-,33-,34-/m1/s1
InChIKeyIKRDFPVWBSDMCK-XRVAKWLRSA-N
MW577.77 g/mol
LogP6.01
Rot. Bonds8

About ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 134132804) has the molecular formula C34H47N3O5 and a molecular weight of 577.77 g/mol. Its IUPAC name is ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID134132804
Molecular FormulaC34H47N3O5
Molecular Weight577.77 g/mol
Exact Mass577.35
IUPAC Nameethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-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@H](Cn1cc(COc2ccc(C(C)=O)cc2)nn1)[C@H]4O
InChIInChI=1S/C34H47N3O5/c1-6-41-30(40)33(5)15-7-14-32(4)27(33)13-17-34-21-31(3,16-12-28(32)34)29(39)26(34)19-37-18-24(35-36-37)20-42-25-10-8-23(9-11-25)22(2)38/h8-11,18,26-29,39H,6-7,12-17,19-21H2,1-5H3/t26-,27+,28+,29-,31+,32-,33-,34-/m1/s1
InChIKeyIKRDFPVWBSDMCK-XRVAKWLRSA-N
XLogP6.01
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-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 (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 134132804) is ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-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@H](Cn1cc(COc2ccc(C(C)=O)cc2)nn1)[C@H]4O.
What is the InChIKey of ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is IKRDFPVWBSDMCK-XRVAKWLRSA-N. The full InChI is InChI=1S/C34H47N3O5/c1-6-41-30(40)33(5)15-7-14-32(4)27(33)13-17-34-21-31(3,16-12-28(32)34)29(39)26(34)19-37-18-24(35-36-37)20-42-25-10-8-23(9-11-25)22(2)38/h8-11,18,26-29,39H,6-7,12-17,19-21H2,1-5H3/t26-,27+,28+,29-,31+,32-,33-,34-/m1/s1.
What are the key properties of ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 577.77 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 134132804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).