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Ethynyl Estradiol-13C2D4

PubChem CID
154731323
Structure
Ethynyl Estradiol-13C2D4_small.png
Ethynyl Estradiol-13C2D4_3D_Structure.png
Molecular Formula
Synonyms
  • Ethynyl Estradiol-13C2D4
  • 2483735-63-1
  • (8R,9S,13S,14S,17R)-2,4,16,16-tetradeuterio-17-(1,2-13C2)ethynyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-diol
  • AKOS037645433
  • AS-6075
Molecular Weight
302.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2020-11-03
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Ethynyl Estradiol-13C2D4.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8R,9S,13S,14S,17R)-2,4,16,16-tetradeuterio-17-(1,2-13C2)ethynyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-diol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C20H24O2/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/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1/i1+1,3+1,5D,11D2,12D
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

BFPYWIDHMRZLRN-RTCGVVDMSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

[2H]C1=CC2=C(CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC([C@]4([13C]#[13CH])O)([2H])[2H])C)C(=C1O)[2H]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C20H24O2
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
302.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
3.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
302.209446659 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
302.209446659 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
40.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
505
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
6
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
0
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)

5 Chemical Vendors

6 Information Sources

CONTENTS