ethyl (1S,4S,5R,9S,10S,13S,14S,15R)-15-hydroxy-5,9,13-trimethyl-14-[[(2S)-pyrrolidine-2-carbonyl]amino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C27H44N2O4 — CID 70688849

IUPACethyl (1S,4S,5R,9S,10S,13S,14S,15R)-15-hydroxy-5,9,13-trimethyl-14-[[(2S)-pyrrolidine-2-carbonyl]amino]tetracyclo[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](O)[C@H]4NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C27H44N2O4/c1-5-33-23(32)26(4)12-7-11-25(3)18(26)10-14-27-16-24(2,13-9-19(25)27)20(21(27)30)29-22(31)17-8-6-15-28-17/h17-21,28,30H,5-16H2,1-4H3,(H,29,31)/t17-,18-,19-,20+,21-,24-,25+,26+,27-/m0/s1
InChIKeyALXOTQISUCTGNP-PPGMHWBLSA-N
MW460.66 g/mol
LogP3.56
Rot. Bonds4

About ethyl (1S,4S,5R,9S,10S,13S,14S,15R)-15-hydroxy-5,9,13-trimethyl-14-[[(2S)-pyrrolidine-2-carbonyl]amino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

ethyl (1S,4S,5R,9S,10S,13S,14S,15R)-15-hydroxy-5,9,13-trimethyl-14-[[(2S)-pyrrolidine-2-carbonyl]amino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 70688849) has the molecular formula C27H44N2O4 and a molecular weight of 460.66 g/mol. Its IUPAC name is ethyl (1S,4S,5R,9S,10S,13S,14S,15R)-15-hydroxy-5,9,13-trimethyl-14-[[(2S)-pyrrolidine-2-carbonyl]amino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5R,9S,10S,13S,14S,15R)-15-hydroxy-5,9,13-trimethyl-14-[[(2S)-pyrrolidine-2-carbonyl]amino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID70688849
Molecular FormulaC27H44N2O4
Molecular Weight460.66 g/mol
Exact Mass460.33
IUPAC Nameethyl (1S,4S,5R,9S,10S,13S,14S,15R)-15-hydroxy-5,9,13-trimethyl-14-[[(2S)-pyrrolidine-2-carbonyl]amino]tetracyclo[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](O)[C@H]4NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C27H44N2O4/c1-5-33-23(32)26(4)12-7-11-25(3)18(26)10-14-27-16-24(2,13-9-19(25)27)20(21(27)30)29-22(31)17-8-6-15-28-17/h17-21,28,30H,5-16H2,1-4H3,(H,29,31)/t17-,18-,19-,20+,21-,24-,25+,26+,27-/m0/s1
InChIKeyALXOTQISUCTGNP-PPGMHWBLSA-N
XLogP3.56
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.66
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,4S,5R,9S,10S,13S,14S,15R)-15-hydroxy-5,9,13-trimethyl-14-[[(2S)-pyrrolidine-2-carbonyl]amino]tetracyclo[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,15R)-15-(hydroxymethyl)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 44590790
ethyl (1S,4S,5R,9S,10S,13S,14S,18S)-5,9,13-trimethyl-15-[(4-methylphenyl)carbamothioyl]-16-oxa-15-azapentacyclo[11.5.1.01,10.04,9.014,18]nonadecane-5-carboxylate
CID 71561067
ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 44590333
ethyl (1S,4S,5R,9S,10S,13S,18R)-16-(2,6-dimethylphenyl)-5,9,13-trimethyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate
CID 71740919
ethyl (1S,4S,5R,9S,10S,13S,18R)-5,9,13-trimethyl-16-(4-methylphenyl)-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadec-14-ene-5-carboxylate
CID 71739933
[(1S,5R,9S,13R,15R)-5-ethoxycarbonyl-5,9,13-trimethyl-14-(pyridine-3-carbonyloxy)-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate
CID 102054500
ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-azahexacyclo[11.9.1.01,10.04,9.014,22.016,21]tricosa-14(22),16,18,20-tetraene-5-carboxylate
CID 44590396
ethyl (1R,5R,9S,13S,14R)-14-[(2-aminocyclohexyl)carbamothioylamino]-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 134847356
ethyl (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 158796320
(2R)-N-(3-ethoxy-2,2-dimethylcyclobutyl)pyrrolidine-2-carboxamide
CID 113264272
N-(3-ethoxyspiro[3.5]nonan-1-yl)pyrrolidine-2-carboxamide
CID 119335892
(2S)-N-(2-ethyl-2-methylcyclopropyl)pyrrolidine-2-carboxamide
CID 131000663

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5R,9S,10S,13S,14S,15R)-15-hydroxy-5,9,13-trimethyl-14-[[(2S)-pyrrolidine-2-carbonyl]amino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of ethyl (1S,4S,5R,9S,10S,13S,14S,15R)-15-hydroxy-5,9,13-trimethyl-14-[[(2S)-pyrrolidine-2-carbonyl]amino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 70688849) is ethyl (1S,4S,5R,9S,10S,13S,14S,15R)-15-hydroxy-5,9,13-trimethyl-14-[[(2S)-pyrrolidine-2-carbonyl]amino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5R,9S,10S,13S,14S,15R)-15-hydroxy-5,9,13-trimethyl-14-[[(2S)-pyrrolidine-2-carbonyl]amino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for ethyl (1S,4S,5R,9S,10S,13S,14S,15R)-15-hydroxy-5,9,13-trimethyl-14-[[(2S)-pyrrolidine-2-carbonyl]amino]tetracyclo[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](O)[C@H]4NC(=O)[C@@H]1CCCN1.
What is the InChIKey of ethyl (1S,4S,5R,9S,10S,13S,14S,15R)-15-hydroxy-5,9,13-trimethyl-14-[[(2S)-pyrrolidine-2-carbonyl]amino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is ALXOTQISUCTGNP-PPGMHWBLSA-N. The full InChI is InChI=1S/C27H44N2O4/c1-5-33-23(32)26(4)12-7-11-25(3)18(26)10-14-27-16-24(2,13-9-19(25)27)20(21(27)30)29-22(31)17-8-6-15-28-17/h17-21,28,30H,5-16H2,1-4H3,(H,29,31)/t17-,18-,19-,20+,21-,24-,25+,26+,27-/m0/s1.
What are the key properties of ethyl (1S,4S,5R,9S,10S,13S,14S,15R)-15-hydroxy-5,9,13-trimethyl-14-[[(2S)-pyrrolidine-2-carbonyl]amino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
ethyl (1S,4S,5R,9S,10S,13S,14S,15R)-15-hydroxy-5,9,13-trimethyl-14-[[(2S)-pyrrolidine-2-carbonyl]amino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 460.66 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,5R,9S,10S,13S,14S,15R)-15-hydroxy-5,9,13-trimethyl-14-[[(2S)-pyrrolidine-2-carbonyl]amino]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 70688849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).