ethyl (1R,2R,10S,11S,13R)-9-benzyl-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate

C27H29NO4 — CID 11212604

IUPACethyl (1R,2R,10S,11S,13R)-9-benzyl-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate
SMILESCCOC(=O)[C@@]12O[C@]3(CCCC[C@@]3(C)C1=O)[C@@H]1c3ccccc3N(Cc3ccccc3)[C@@H]12
InChIInChI=1S/C27H29NO4/c1-3-31-24(30)27-22-21(26(32-27)16-10-9-15-25(26,2)23(27)29)19-13-7-8-14-20(19)28(22)17-18-11-5-4-6-12-18/h4-8,11-14,21-22H,3,9-10,15-17H2,1-2H3/t21-,22+,25+,26-,27+/m1/s1
InChIKeyGKUWNGQFJAGPPO-JQORZIESSA-N
MW431.53 g/mol
LogP4.39
Rot. Bonds4

About ethyl (1R,2R,10S,11S,13R)-9-benzyl-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate

ethyl (1R,2R,10S,11S,13R)-9-benzyl-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate (PubChem CID 11212604) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is ethyl (1R,2R,10S,11S,13R)-9-benzyl-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,10S,11S,13R)-9-benzyl-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate
PubChem CID11212604
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Nameethyl (1R,2R,10S,11S,13R)-9-benzyl-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate
SMILESCCOC(=O)[C@@]12O[C@]3(CCCC[C@@]3(C)C1=O)[C@@H]1c3ccccc3N(Cc3ccccc3)[C@@H]12
InChIInChI=1S/C27H29NO4/c1-3-31-24(30)27-22-21(26(32-27)16-10-9-15-25(26,2)23(27)29)19-13-7-8-14-20(19)28(22)17-18-11-5-4-6-12-18/h4-8,11-14,21-22H,3,9-10,15-17H2,1-2H3/t21-,22+,25+,26-,27+/m1/s1
InChIKeyGKUWNGQFJAGPPO-JQORZIESSA-N
XLogP4.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (1R,2R,10S,11S,13R)-9-benzyl-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate with MolForge

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Related Compounds

ethyl (1R,2R,10S,11S,13R)-13-methyl-9-[[4-(1-methylindol-2-yl)phenyl]methyl]-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate
CID 177398039
ethyl (1R,2R,10S,11S,13R)-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate
CID 15522574
ethyl (1S,6R,8R,9R,13S)-2-benzyl-6-methyl-7,10,12-trioxo-11-phenyl-14-oxa-2,11-diazatetracyclo[6.5.1.01,6.09,13]tetradecane-8-carboxylate
CID 10814855
diethyl (3aR,8bS)-4-benzyl-8b-methyl-1-phenyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate
CID 15489172
ethyl (1R,16S)-15-methyl-18-oxo-17-oxa-11-azapentacyclo[13.2.1.03,16.05,10.011,16]octadeca-5,7,9-triene-1-carboxylate
CID 10831093
ethyl (1S,6S)-2,4-dibenzyl-3,5-dioxo-7-phenyl-2,4-diazabicyclo[4.1.0]heptane-7-carboxylate
CID 101042936
diethyl 1-benzyl-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
CID 134349322
ethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate
CID 171936398
ethyl (2R,6R,8S,12S)-4,10-dibenzyl-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 6581092
ethyl (2R,6R,8R,12S)-4,10-dibenzyl-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 40899197
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,10S,11S,13R)-9-benzyl-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate?
The IUPAC name of ethyl (1R,2R,10S,11S,13R)-9-benzyl-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate (CID 11212604) is ethyl (1R,2R,10S,11S,13R)-9-benzyl-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate.
What is the SMILES notation for ethyl (1R,2R,10S,11S,13R)-9-benzyl-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate?
The canonical SMILES for ethyl (1R,2R,10S,11S,13R)-9-benzyl-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate is CCOC(=O)[C@@]12O[C@]3(CCCC[C@@]3(C)C1=O)[C@@H]1c3ccccc3N(Cc3ccccc3)[C@@H]12.
What is the InChIKey of ethyl (1R,2R,10S,11S,13R)-9-benzyl-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate?
The InChIKey is GKUWNGQFJAGPPO-JQORZIESSA-N. The full InChI is InChI=1S/C27H29NO4/c1-3-31-24(30)27-22-21(26(32-27)16-10-9-15-25(26,2)23(27)29)19-13-7-8-14-20(19)28(22)17-18-11-5-4-6-12-18/h4-8,11-14,21-22H,3,9-10,15-17H2,1-2H3/t21-,22+,25+,26-,27+/m1/s1.
What are the key properties of ethyl (1R,2R,10S,11S,13R)-9-benzyl-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate?
ethyl (1R,2R,10S,11S,13R)-9-benzyl-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate has a molecular weight of 431.53 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,10S,11S,13R)-9-benzyl-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate is sourced from PubChem (CID 11212604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).