(12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione

C27H25N3O4S — CID 147624094

IUPAC(12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione
SMILESCCC1/C=C\COc2cccc3c2C(c2ccccc2SC3)N2CN1C(=O)c1c(O)c(=O)ccn12
InChIInChI=1S/C27H25N3O4S/c1-2-18-8-6-14-34-21-10-5-7-17-15-35-22-11-4-3-9-19(22)24(23(17)21)30-16-28(18)27(33)25-26(32)20(31)12-13-29(25)30/h3-13,18,24,32H,2,14-16H2,1H3/b8-6-
InChIKeyGEKXPSVNGAPZTI-VURMDHGXSA-N
MW487.58 g/mol
LogP4.03
Rot. Bonds1

About (12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione

(12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione (PubChem CID 147624094) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is (12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione.

Molecular Properties

Compound Name(12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione
PubChem CID147624094
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name(12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione
SMILESCCC1/C=C\COc2cccc3c2C(c2ccccc2SC3)N2CN1C(=O)c1c(O)c(=O)ccn12
InChIInChI=1S/C27H25N3O4S/c1-2-18-8-6-14-34-21-10-5-7-17-15-35-22-11-4-3-9-19(22)24(23(17)21)30-16-28(18)27(33)25-26(32)20(31)12-13-29(25)30/h3-13,18,24,32H,2,14-16H2,1H3/b8-6-
InChIKeyGEKXPSVNGAPZTI-VURMDHGXSA-N
XLogP4.03
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,12E)-11-(difluoromethyl)-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione
CID 167027996
(12E)-18,19-difluoro-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(12E)-18,19-difluoro-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione;(12E)-11-ethyl-18,19-difluoro-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(12E)-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione
CID 165025382
(1R,12E)-7-hydroxyspiro[15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-11,1'-cyclopropane]-6,9-dione;methane
CID 165026581
(1S,11S,13S)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.011,13.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione
CID 164607651
(1R,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1R,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione
CID 164952317
(1S,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione
CID 174002732
(1R,13R)-7-hydroxy-13-methyl-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,16,18,20(29),23,25,27-octaene-6,9-dione
CID 174002722
(1R)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.112,14.03,8.021,30.024,29]dotriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione
CID 164607646
(2R,11E,13S)-13-ethyl-6,7-difluoro-17-hydroxy-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
CID 163576406
(2S,11E,13S)-7-chloro-13-ethyl-6-fluoro-17-hydroxy-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
CID 167028260
(11Z)-6,7-difluoro-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(11E)-13-ethyl-7-fluoro-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(11E)-13-ethyl-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione;(11Z)-7-fluoro-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(11Z)-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione
CID 164952553
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1-methylpiperidin-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;hydrochloride
CID 162340250

Frequently Asked Questions

What is the IUPAC name of (12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione?
The IUPAC name of (12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione (CID 147624094) is (12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione.
What is the SMILES notation for (12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione?
The canonical SMILES for (12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione is CCC1/C=C\COc2cccc3c2C(c2ccccc2SC3)N2CN1C(=O)c1c(O)c(=O)ccn12.
What is the InChIKey of (12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione?
The InChIKey is GEKXPSVNGAPZTI-VURMDHGXSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-2-18-8-6-14-34-21-10-5-7-17-15-35-22-11-4-3-9-19(22)24(23(17)21)30-16-28(18)27(33)25-26(32)20(31)12-13-29(25)30/h3-13,18,24,32H,2,14-16H2,1H3/b8-6-.
What are the key properties of (12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione?
(12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione has a molecular weight of 487.58 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12E)-11-ethyl-7-hydroxy-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione is sourced from PubChem (CID 147624094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).