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

C32H43N3O4 — CID 134140457

IUPACethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(3-formylphenoxy)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(COc2cccc(C=O)c2)nn1
InChIInChI=1S/C32H43N3O4/c1-5-38-28(37)31(4)13-7-12-30(3)25(31)11-15-32-17-27(29(2,21-32)14-10-26(30)32)35-18-23(33-34-35)20-39-24-9-6-8-22(16-24)19-36/h6,8-9,16,18-19,25-27H,5,7,10-15,17,20-21H2,1-4H3/t25-,26-,27-,29-,30+,31+,32-/m0/s1
InChIKeyFGZBBMMBBMVHJY-OQGDWMRESA-N
MW533.71 g/mol
LogP6.58
Rot. Bonds7

About ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(3-formylphenoxy)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-[(3-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 134140457) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(3-formylphenoxy)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-[(3-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID134140457
Molecular FormulaC32H43N3O4
Molecular Weight533.71 g/mol
Exact Mass533.33
IUPAC Nameethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(3-formylphenoxy)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(COc2cccc(C=O)c2)nn1
InChIInChI=1S/C32H43N3O4/c1-5-38-28(37)31(4)13-7-12-30(3)25(31)11-15-32-17-27(29(2,21-32)14-10-26(30)32)35-18-23(33-34-35)20-39-24-9-6-8-22(16-24)19-36/h6,8-9,16,18-19,25-27H,5,7,10-15,17,20-21H2,1-4H3/t25-,26-,27-,29-,30+,31+,32-/m0/s1
InChIKeyFGZBBMMBBMVHJY-OQGDWMRESA-N
XLogP6.58
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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
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
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
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
ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(4-formylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 134139320
ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(4-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 134141833
ethyl (1S,4S,5R,9S,10S,13S,14R,15R)-15-[[4-[(2-formylphenoxy)methyl]triazol-1-yl]methyl]-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 134143389
ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(2-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 134147132
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
benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[4-[(4-methoxybenzoyl)oxymethyl]triazol-1-yl]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 74982348
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]triazol-1-yl]acetate
CID 127051367
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]acetate
CID 127051641

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(3-formylphenoxy)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-[(3-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 134140457) is ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(3-formylphenoxy)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-[(3-formylphenoxy)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-[(3-formylphenoxy)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(COc2cccc(C=O)c2)nn1.
What is the InChIKey of ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(3-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is FGZBBMMBBMVHJY-OQGDWMRESA-N. The full InChI is InChI=1S/C32H43N3O4/c1-5-38-28(37)31(4)13-7-12-30(3)25(31)11-15-32-17-27(29(2,21-32)14-10-26(30)32)35-18-23(33-34-35)20-39-24-9-6-8-22(16-24)19-36/h6,8-9,16,18-19,25-27H,5,7,10-15,17,20-21H2,1-4H3/t25-,26-,27-,29-,30+,31+,32-/m0/s1.
What are the key properties of ethyl (1R,4S,5R,9S,10R,13S,14S)-14-[4-[(3-formylphenoxy)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-[(3-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 533.71 g/mol, XLogP of 6.58, 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-[(3-formylphenoxy)methyl]triazol-1-yl]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 134140457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).