alpha-Estradiol
PubChem CID
6432565
Structure
Molecular Formula
Synonyms
- .alpha.-Estradiol
- Estra-1,3,5(10)-triene-3,17-diol, (17.alpha.)-
- 1,3,5-Estratriene-3,17.alpha.-diol
- Oestra-1,3,5(10)-triene-3,17.alpha.-diol
- 3,17.alpha.-Dihydroxyestra-1,3,5(10)-triene
Molecular Weight
272.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2006-04-28
- Modify:2025-01-25
See also: 17alpha-Estradiol (annotation moved to).
Chemical Structure Depiction
(17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
VOXZDWNPVJITMN-AWDGRILASA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC12CCC3C(C1CC[C@H]2O)CCC4=C3C=CC(=C4)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C18H24O2
Computed by PubChem 2.1 (PubChem release 2021.05.07)
57-91-0
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
272.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
4
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
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
272.177630004 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
272.177630004 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
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
382
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
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
4
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 2019.01.04)
Standard non-polar
2725.1 , 2742.9 , 2743.9
Semi-standard non-polar
2707.4
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M-H2O+H]+
Precursor m/z
255.2
Instrument
API2000
Instrument Type
LC-APPI-QQ
Ionization Mode
positive
Retention Time
0.820850 min
Top 5 Peaks
255.231214 100
159.059082 79.03
133.047363 24.96
109.073362 5.62
145.021889 4.35
License
CC BY-SA
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS1
Instrument
API2000
Instrument Type
LC-APPI-QQ
Ionization Mode
positive
Retention Time
0.821067 min
Top 5 Peaks
255.220007 100
253.193354 17.72
271.190042 9.22
259.155538 8.12
247.136398 6.49
License
CC BY-SA
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Isotope Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
17alpha-Estradiol (annotation moved to)
New Zealand EPA Inventory of Chemical Status
Estra-1,3,5(10)-triene-3,17-diol, (17.alpha.)-: Does not have an individual approval but may be used under an appropriate group standard
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=VOXZDWNPVJITMN-AWDGRILASA-N
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- New Zealand Environmental Protection Authority (EPA)LICENSEThis work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.https://www.epa.govt.nz/about-this-site/general-copyright-statement/Estra-1,3,5(10)-triene-3,17-diol, (17.alpha.)-https://www.epa.govt.nz/industry-areas/hazardous-substances/guidance-for-importers-and-manufacturers/hazardous-substances-databases/
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law.alpha.-Estradiolhttp://www.nist.gov/srd/nist1a.cfm
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- PubChem
- PATENTSCOPE (WIPO)SID 391429413https://pubchem.ncbi.nlm.nih.gov/substance/391429413
CONTENTS