ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-formyl-2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C34H47N3O6 — CID 134157899

IUPACethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-formyl-2-methoxyphenoxy)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=O)cc2OC)nn1)[C@H]4O
InChIInChI=1S/C34H47N3O6/c1-6-42-30(40)33(4)13-7-12-32(3)27(33)11-15-34-21-31(2,14-10-28(32)34)29(39)24(34)18-37-17-23(35-36-37)20-43-25-9-8-22(19-38)16-26(25)41-5/h8-9,16-17,19,24,27-29,39H,6-7,10-15,18,20-21H2,1-5H3/t24-,27+,28+,29-,31+,32-,33-,34-/m1/s1
InChIKeyIQZZDXDSTNGBPF-LXOMTDKCSA-N
MW593.77 g/mol
LogP5.63
Rot. Bonds9

About ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-formyl-2-methoxyphenoxy)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-formyl-2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 134157899) has the molecular formula C34H47N3O6 and a molecular weight of 593.77 g/mol. Its IUPAC name is ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-formyl-2-methoxyphenoxy)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-formyl-2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID134157899
Molecular FormulaC34H47N3O6
Molecular Weight593.77 g/mol
Exact Mass593.35
IUPAC Nameethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-formyl-2-methoxyphenoxy)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=O)cc2OC)nn1)[C@H]4O
InChIInChI=1S/C34H47N3O6/c1-6-42-30(40)33(4)13-7-12-32(3)27(33)11-15-34-21-31(2,14-10-28(32)34)29(39)24(34)18-37-17-23(35-36-37)20-43-25-9-8-22(19-38)16-26(25)41-5/h8-9,16-17,19,24,27-29,39H,6-7,10-15,18,20-21H2,1-5H3/t24-,27+,28+,29-,31+,32-,33-,34-/m1/s1
InChIKeyIQZZDXDSTNGBPF-LXOMTDKCSA-N
XLogP5.63
TPSA112.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-formyl-2-methoxyphenoxy)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-formyl-2-methoxyphenoxy)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-formyl-2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 134157899) is ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-formyl-2-methoxyphenoxy)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-formyl-2-methoxyphenoxy)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-formyl-2-methoxyphenoxy)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=O)cc2OC)nn1)[C@H]4O.
What is the InChIKey of ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-formyl-2-methoxyphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is IQZZDXDSTNGBPF-LXOMTDKCSA-N. The full InChI is InChI=1S/C34H47N3O6/c1-6-42-30(40)33(4)13-7-12-32(3)27(33)11-15-34-21-31(2,14-10-28(32)34)29(39)24(34)18-37-17-23(35-36-37)20-43-25-9-8-22(19-38)16-26(25)41-5/h8-9,16-17,19,24,27-29,39H,6-7,10-15,18,20-21H2,1-5H3/t24-,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-formyl-2-methoxyphenoxy)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-formyl-2-methoxyphenoxy)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 593.77 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-formyl-2-methoxyphenoxy)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 134157899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).