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2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid;3-ethyl-3-methylpyrrolidine-2,5-dione;(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

PubChem CID
87293978
Structure
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid;3-ethyl-3-methylpyrrolidine-2,5-dione;(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol_small.png
Molecular Formula
Synonyms
SCHEMBL1805133
Molecular Weight
740.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-02-12
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid;3-ethyl-3-methylpyrrolidine-2,5-dione;(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid;3-ethyl-3-methylpyrrolidine-2,5-dione;(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C20H24O2.C13H12Cl2O4.C7H11NO2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2;1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17;1-3-7(2)4-5(9)8-6(7)10/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3;4-5H,2-3,6H2,1H3,(H,16,17);3-4H2,1-2H3,(H,8,9,10)/t16-,17-,18+,19+,20+;;/m1../s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

FFTUBHRWXCHVHL-BUDIDKDBSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl.CCC1(CC(=O)NC1=O)C.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C40H47Cl2NO8
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
740.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
739.2678728 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
739.2678728 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
150 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
51
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1060
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
5
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2012.11.26)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

6 Information Sources

CONTENTS