ethyl 3-[2-methyl-5-[(2E,4E)-5-[12-[(2E,4E)-5-[2-methyl-4,6-dioxo-2-[3-oxo-3-(trioxidanyl)propyl]-1,3-dioxan-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]penta-2,4-dienylidene]-4,6-dioxo-1,3-dioxan-2-yl]propanoate

C40H40O22 — CID 123915148

IUPACethyl 3-[2-methyl-5-[(2E,4E)-5-[12-[(2E,4E)-5-[2-methyl-4,6-dioxo-2-[3-oxo-3-(trioxidanyl)propyl]-1,3-dioxan-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]penta-2,4-dienylidene]-4,6-dioxo-1,3-dioxan-2-yl]propanoate
SMILESCCOC(=O)CCC1(C)OC(=O)C(=C/C=C/C=C/C2C(=O)OC3(CCC4(CC3)OC(=O)C(=C/C=C/C=C/C3C(=O)OC(C)(CCC(=O)OOO)OC3=O)C(=O)O4)OC2=O)C(=O)O1
InChIInChI=1S/C40H40O22/c1-4-52-27(41)15-17-37(2)53-29(43)23(30(44)54-37)11-7-5-9-13-25-33(47)57-39(58-34(25)48)19-21-40(22-20-39)59-35(49)26(36(50)60-40)14-10-6-8-12-24-31(45)55-38(3,56-32(24)46)18-16-28(42)61-62-51/h5-14,24-25,51H,4,15-22H2,1-3H3/b7-5+,10-6+,12-8+,13-9+,23-11-,26-14-
InChIKeyYFCKCZZWUNTONI-RNTJXIPQSA-N
MW872.74 g/mol
LogP2.17
Rot. Bonds14

About ethyl 3-[2-methyl-5-[(2E,4E)-5-[12-[(2E,4E)-5-[2-methyl-4,6-dioxo-2-[3-oxo-3-(trioxidanyl)propyl]-1,3-dioxan-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]penta-2,4-dienylidene]-4,6-dioxo-1,3-dioxan-2-yl]propanoate

ethyl 3-[2-methyl-5-[(2E,4E)-5-[12-[(2E,4E)-5-[2-methyl-4,6-dioxo-2-[3-oxo-3-(trioxidanyl)propyl]-1,3-dioxan-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]penta-2,4-dienylidene]-4,6-dioxo-1,3-dioxan-2-yl]propanoate (PubChem CID 123915148) has the molecular formula C40H40O22 and a molecular weight of 872.74 g/mol. Its IUPAC name is ethyl 3-[2-methyl-5-[(2E,4E)-5-[12-[(2E,4E)-5-[2-methyl-4,6-dioxo-2-[3-oxo-3-(trioxidanyl)propyl]-1,3-dioxan-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]penta-2,4-dienylidene]-4,6-dioxo-1,3-dioxan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-methyl-5-[(2E,4E)-5-[12-[(2E,4E)-5-[2-methyl-4,6-dioxo-2-[3-oxo-3-(trioxidanyl)propyl]-1,3-dioxan-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]penta-2,4-dienylidene]-4,6-dioxo-1,3-dioxan-2-yl]propanoate
PubChem CID123915148
Molecular FormulaC40H40O22
Molecular Weight872.74 g/mol
Exact Mass872.20
IUPAC Nameethyl 3-[2-methyl-5-[(2E,4E)-5-[12-[(2E,4E)-5-[2-methyl-4,6-dioxo-2-[3-oxo-3-(trioxidanyl)propyl]-1,3-dioxan-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]penta-2,4-dienylidene]-4,6-dioxo-1,3-dioxan-2-yl]propanoate
SMILESCCOC(=O)CCC1(C)OC(=O)C(=C/C=C/C=C/C2C(=O)OC3(CCC4(CC3)OC(=O)C(=C/C=C/C=C/C3C(=O)OC(C)(CCC(=O)OOO)OC3=O)C(=O)O4)OC2=O)C(=O)O1
InChIInChI=1S/C40H40O22/c1-4-52-27(41)15-17-37(2)53-29(43)23(30(44)54-37)11-7-5-9-13-25-33(47)57-39(58-34(25)48)19-21-40(22-20-39)59-35(49)26(36(50)60-40)14-10-6-8-12-24-31(45)55-38(3,56-32(24)46)18-16-28(42)61-62-51/h5-14,24-25,51H,4,15-22H2,1-3H3/b7-5+,10-6+,12-8+,13-9+,23-11-,26-14-
InChIKeyYFCKCZZWUNTONI-RNTJXIPQSA-N
XLogP2.17
TPSA292.46 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.74
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 3-[2-methyl-5-[(2E,4E)-5-[12-[(2E,4E)-5-[2-methyl-4,6-dioxo-2-[3-oxo-3-(trioxidanyl)propyl]-1,3-dioxan-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]penta-2,4-dienylidene]-4,6-dioxo-1,3-dioxan-2-yl]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-methyl-5-[(2E,4E)-5-[12-[(2E,4E)-5-[2-methyl-4,6-dioxo-2-[3-oxo-3-(trioxidanyl)propyl]-1,3-dioxan-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]penta-2,4-dienylidene]-4,6-dioxo-1,3-dioxan-2-yl]propanoate?
The IUPAC name of ethyl 3-[2-methyl-5-[(2E,4E)-5-[12-[(2E,4E)-5-[2-methyl-4,6-dioxo-2-[3-oxo-3-(trioxidanyl)propyl]-1,3-dioxan-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]penta-2,4-dienylidene]-4,6-dioxo-1,3-dioxan-2-yl]propanoate (CID 123915148) is ethyl 3-[2-methyl-5-[(2E,4E)-5-[12-[(2E,4E)-5-[2-methyl-4,6-dioxo-2-[3-oxo-3-(trioxidanyl)propyl]-1,3-dioxan-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]penta-2,4-dienylidene]-4,6-dioxo-1,3-dioxan-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-methyl-5-[(2E,4E)-5-[12-[(2E,4E)-5-[2-methyl-4,6-dioxo-2-[3-oxo-3-(trioxidanyl)propyl]-1,3-dioxan-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]penta-2,4-dienylidene]-4,6-dioxo-1,3-dioxan-2-yl]propanoate?
The canonical SMILES for ethyl 3-[2-methyl-5-[(2E,4E)-5-[12-[(2E,4E)-5-[2-methyl-4,6-dioxo-2-[3-oxo-3-(trioxidanyl)propyl]-1,3-dioxan-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]penta-2,4-dienylidene]-4,6-dioxo-1,3-dioxan-2-yl]propanoate is CCOC(=O)CCC1(C)OC(=O)C(=C/C=C/C=C/C2C(=O)OC3(CCC4(CC3)OC(=O)C(=C/C=C/C=C/C3C(=O)OC(C)(CCC(=O)OOO)OC3=O)C(=O)O4)OC2=O)C(=O)O1.
What is the InChIKey of ethyl 3-[2-methyl-5-[(2E,4E)-5-[12-[(2E,4E)-5-[2-methyl-4,6-dioxo-2-[3-oxo-3-(trioxidanyl)propyl]-1,3-dioxan-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]penta-2,4-dienylidene]-4,6-dioxo-1,3-dioxan-2-yl]propanoate?
The InChIKey is YFCKCZZWUNTONI-RNTJXIPQSA-N. The full InChI is InChI=1S/C40H40O22/c1-4-52-27(41)15-17-37(2)53-29(43)23(30(44)54-37)11-7-5-9-13-25-33(47)57-39(58-34(25)48)19-21-40(22-20-39)59-35(49)26(36(50)60-40)14-10-6-8-12-24-31(45)55-38(3,56-32(24)46)18-16-28(42)61-62-51/h5-14,24-25,51H,4,15-22H2,1-3H3/b7-5+,10-6+,12-8+,13-9+,23-11-,26-14-.
What are the key properties of ethyl 3-[2-methyl-5-[(2E,4E)-5-[12-[(2E,4E)-5-[2-methyl-4,6-dioxo-2-[3-oxo-3-(trioxidanyl)propyl]-1,3-dioxan-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]penta-2,4-dienylidene]-4,6-dioxo-1,3-dioxan-2-yl]propanoate?
ethyl 3-[2-methyl-5-[(2E,4E)-5-[12-[(2E,4E)-5-[2-methyl-4,6-dioxo-2-[3-oxo-3-(trioxidanyl)propyl]-1,3-dioxan-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]penta-2,4-dienylidene]-4,6-dioxo-1,3-dioxan-2-yl]propanoate has a molecular weight of 872.74 g/mol, XLogP of 2.17, 14 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-methyl-5-[(2E,4E)-5-[12-[(2E,4E)-5-[2-methyl-4,6-dioxo-2-[3-oxo-3-(trioxidanyl)propyl]-1,3-dioxan-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]penta-2,4-dienylidene]-4,6-dioxo-1,3-dioxan-2-yl]propanoate is sourced from PubChem (CID 123915148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).