(11E)-16-cyclopropyl-4-methoxy-5-(2-methoxyethoxy)-13-oxo-9-propan-2-yl-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid

C26H32O7 — CID 166726218

IUPAC(11E)-16-cyclopropyl-4-methoxy-5-(2-methoxyethoxy)-13-oxo-9-propan-2-yl-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid
SMILESCOCCOc1cc2c(cc1OC)C1=C(/C=C(/C(=O)O)C(=O)CCC1C1CC1)C(C(C)C)O2
InChIInChI=1S/C26H32O7/c1-14(2)25-19-11-17(26(28)29)20(27)8-7-16(15-5-6-15)24(19)18-12-22(31-4)23(13-21(18)33-25)32-10-9-30-3/h11-16,25H,5-10H2,1-4H3,(H,28,29)/b17-11+
InChIKeyLSJHTKMKZDGRKB-GZTJUZNOSA-N
MW456.54 g/mol
LogP4.29
Rot. Bonds8

About (11E)-16-cyclopropyl-4-methoxy-5-(2-methoxyethoxy)-13-oxo-9-propan-2-yl-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid

(11E)-16-cyclopropyl-4-methoxy-5-(2-methoxyethoxy)-13-oxo-9-propan-2-yl-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid (PubChem CID 166726218) has the molecular formula C26H32O7 and a molecular weight of 456.54 g/mol. Its IUPAC name is (11E)-16-cyclopropyl-4-methoxy-5-(2-methoxyethoxy)-13-oxo-9-propan-2-yl-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid.

Molecular Properties

Compound Name(11E)-16-cyclopropyl-4-methoxy-5-(2-methoxyethoxy)-13-oxo-9-propan-2-yl-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid
PubChem CID166726218
Molecular FormulaC26H32O7
Molecular Weight456.54 g/mol
Exact Mass456.21
IUPAC Name(11E)-16-cyclopropyl-4-methoxy-5-(2-methoxyethoxy)-13-oxo-9-propan-2-yl-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid
SMILESCOCCOc1cc2c(cc1OC)C1=C(/C=C(/C(=O)O)C(=O)CCC1C1CC1)C(C(C)C)O2
InChIInChI=1S/C26H32O7/c1-14(2)25-19-11-17(26(28)29)20(27)8-7-16(15-5-6-15)24(19)18-12-22(31-4)23(13-21(18)33-25)32-10-9-30-3/h11-16,25H,5-10H2,1-4H3,(H,28,29)/b17-11+
InChIKeyLSJHTKMKZDGRKB-GZTJUZNOSA-N
XLogP4.29
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (11E)-16-cyclopropyl-4-methoxy-5-(2-methoxyethoxy)-13-oxo-9-propan-2-yl-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid 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

(11E)-16-cyclobutyl-4-fluoro-5-(3-methoxypropoxy)-9-(3-methyloxetan-3-yl)-13-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid
CID 166726019
4-[2-(dimethylamino)ethoxy]-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid
CID 139490408
6-methoxy-7-phenylmethoxy-2-propan-2-yl-2,3-dihydrochromen-4-one
CID 156760249
methyl 1-cyclopropyl-5-ethyl-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5H-chromeno[4,3-b]pyridine-3-carboxylate
CID 166726176
N-cyclopropyl-2-ethyl-6-methoxy-7-(3-methoxypropoxy)-2H-chromen-4-amine
CID 156760203
9-(3-methoxypropoxy)-2-oxo-10-(2-phenoxyethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 138672874
(2R,7S)-11-methoxy-10-(3-methoxypropoxy)-16-oxo-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid
CID 126509651
9-chloro-1-(3,3-difluorocyclobutyl)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5H-chromeno[4,3-b]pyridine-3-carboxylic acid
CID 138680364
6-cyclobutyl-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251876
(7R)-3-(3-methoxypropoxy)-2-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462332
(7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139581881
(2S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 130356977

Frequently Asked Questions

What is the IUPAC name of (11E)-16-cyclopropyl-4-methoxy-5-(2-methoxyethoxy)-13-oxo-9-propan-2-yl-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid?
The IUPAC name of (11E)-16-cyclopropyl-4-methoxy-5-(2-methoxyethoxy)-13-oxo-9-propan-2-yl-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid (CID 166726218) is (11E)-16-cyclopropyl-4-methoxy-5-(2-methoxyethoxy)-13-oxo-9-propan-2-yl-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid.
What is the SMILES notation for (11E)-16-cyclopropyl-4-methoxy-5-(2-methoxyethoxy)-13-oxo-9-propan-2-yl-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid?
The canonical SMILES for (11E)-16-cyclopropyl-4-methoxy-5-(2-methoxyethoxy)-13-oxo-9-propan-2-yl-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid is COCCOc1cc2c(cc1OC)C1=C(/C=C(/C(=O)O)C(=O)CCC1C1CC1)C(C(C)C)O2.
What is the InChIKey of (11E)-16-cyclopropyl-4-methoxy-5-(2-methoxyethoxy)-13-oxo-9-propan-2-yl-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid?
The InChIKey is LSJHTKMKZDGRKB-GZTJUZNOSA-N. The full InChI is InChI=1S/C26H32O7/c1-14(2)25-19-11-17(26(28)29)20(27)8-7-16(15-5-6-15)24(19)18-12-22(31-4)23(13-21(18)33-25)32-10-9-30-3/h11-16,25H,5-10H2,1-4H3,(H,28,29)/b17-11+.
What are the key properties of (11E)-16-cyclopropyl-4-methoxy-5-(2-methoxyethoxy)-13-oxo-9-propan-2-yl-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid?
(11E)-16-cyclopropyl-4-methoxy-5-(2-methoxyethoxy)-13-oxo-9-propan-2-yl-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid has a molecular weight of 456.54 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-16-cyclopropyl-4-methoxy-5-(2-methoxyethoxy)-13-oxo-9-propan-2-yl-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid is sourced from PubChem (CID 166726218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).