ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(3-formylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C33H45N3O5 — CID 134137450

IUPACethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(3-formylphenoxy)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(COc2cccc(C=O)c2)nn1)[C@H]4O
InChIInChI=1S/C33H45N3O5/c1-5-40-29(39)32(4)13-7-12-31(3)26(32)11-15-33-21-30(2,14-10-27(31)33)28(38)25(33)18-36-17-23(34-35-36)20-41-24-9-6-8-22(16-24)19-37/h6,8-9,16-17,19,25-28,38H,5,7,10-15,18,20-21H2,1-4H3/t25-,26+,27+,28-,30+,31-,32-,33-/m1/s1
InChIKeyRGAKFVOBQLKMQS-BFZWIGJVSA-N
MW563.74 g/mol
LogP5.62
Rot. Bonds8

About ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(3-formylphenoxy)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-[(3-formylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 134137450) has the molecular formula C33H45N3O5 and a molecular weight of 563.74 g/mol. Its IUPAC name is ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(3-formylphenoxy)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-[(3-formylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID134137450
Molecular FormulaC33H45N3O5
Molecular Weight563.74 g/mol
Exact Mass563.34
IUPAC Nameethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(3-formylphenoxy)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(COc2cccc(C=O)c2)nn1)[C@H]4O
InChIInChI=1S/C33H45N3O5/c1-5-40-29(39)32(4)13-7-12-31(3)26(32)11-15-33-21-30(2,14-10-27(31)33)28(38)25(33)18-36-17-23(34-35-36)20-41-24-9-6-8-22(16-24)19-37/h6,8-9,16-17,19,25-28,38H,5,7,10-15,18,20-21H2,1-4H3/t25-,26+,27+,28-,30+,31-,32-,33-/m1/s1
InChIKeyRGAKFVOBQLKMQS-BFZWIGJVSA-N
XLogP5.62
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(3-formylphenoxy)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-[(3-formylphenoxy)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-[(3-formylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 134137450) is ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(3-formylphenoxy)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-[(3-formylphenoxy)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-[(3-formylphenoxy)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(COc2cccc(C=O)c2)nn1)[C@H]4O.
What is the InChIKey of ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(3-formylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is RGAKFVOBQLKMQS-BFZWIGJVSA-N. The full InChI is InChI=1S/C33H45N3O5/c1-5-40-29(39)32(4)13-7-12-31(3)26(32)11-15-33-21-30(2,14-10-27(31)33)28(38)25(33)18-36-17-23(34-35-36)20-41-24-9-6-8-22(16-24)19-37/h6,8-9,16-17,19,25-28,38H,5,7,10-15,18,20-21H2,1-4H3/t25-,26+,27+,28-,30+,31-,32-,33-/m1/s1.
What are the key properties of ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(3-formylphenoxy)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-[(3-formylphenoxy)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 563.74 g/mol, XLogP of 5.62, 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-[(3-formylphenoxy)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 134137450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).