Allopregnane-3beta,17alpha-diol-20-one 3-acetate
PubChem CID
222287
Structure
Molecular Formula
Synonyms
- NSC-8106
- NSC-15480
- UNII-X12IGG0Y3F
- X12IGG0Y3F
- 5456-44-0
Molecular Weight
376.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-04
Chemical Structure Depiction
[(3S,5S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C23H36O4/c1-14(24)23(26)12-9-20-18-6-5-16-13-17(27-15(2)25)7-10-21(16,3)19(18)8-11-22(20,23)4/h16-20,26H,5-13H2,1-4H3/t16-,17-,18+,19-,20-,21-,22-,23-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
TVQDBRRFOFGWDS-LQHFQCQCSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C23H36O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)
5456-44-0
- NSC-8106
- NSC-15480
- UNII-X12IGG0Y3F
- X12IGG0Y3F
- 5456-44-0
- Allopregnane-3beta,17alpha-diol-20-one 3-acetate
- Allopregnane-3beta,17alpha-diol-20-one 3-acetate [MI]
- Pregnan-20-one, 3-(acetyloxy)-17-hydroxy-, (3beta,5alpha)-
- Pregnan-20-one, 3-(acetyloxy)-17-hydroxy-, (3.beta.,5.alpha.)-
- [(3S,5S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
- ALLOPREGNANE-3.BETA.,17.ALPHA.-DIOL-20-ONE 3-ACETATE
- ALLOPREGNANE-3.BETA.,17.ALPHA.-DIOL-20-ONE 3-ACETATE [MI]
- 5.alpha.-Pregnan-20-one,17-dihydroxy-, 3-acetate
- NSC8106
- ((3S,5S,8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta(a)phenanthren-3-yl) acetate
- TVQDBRRFOFGWDS-LQHFQCQCSA-N
- 5.alpha.-Pregnan-20-one, 3.beta.,17-dihydroxy-, 3-acetate
- NSC15480
- 17-Hydroxy-20-oxopregnan-3-yl acetate #
- Q27293252
- 3.beta.,17.alpha.-Dihydroxy-5.alpha.-pregnan-20-one 3-acetate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
376.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
376.26135963 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
376.26135963 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
63.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
27
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
644
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
8
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 2021.10.14)
NIST Number
34243
Library
Main library
Total Peaks
271
m/z Top Peak
91
m/z 2nd Highest
79
m/z 3rd Highest
93
Thumbnail
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
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChemIDplusAllopregnane-3beta,17alpha-diol-20-one 3-acetatehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0005456440ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingALLOPREGNANE-3.BETA.,17.ALPHA.-DIOL-20-ONE 3-ACETATEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/X12IGG0Y3F
- Japan Chemical Substance Dictionary (Nikkaji)
- Metabolomics WorkbenchAllopregnane-3beta,17alpha-diol-20-one 3-acetatehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=198481
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawPregnan-20-one, 3-(acetyloxy)-17-hydroxy-, (3.beta.,5.alpha.)-http://www.nist.gov/srd/nist1a.cfm
- SpectraBase5α-Pregnan-3β,17-diol-20-one 3-acetatehttps://spectrabase.com/spectrum/C0MWhiqWVGj5α-Pregnan-3β,17-diol-20-one 3-acetatehttps://spectrabase.com/spectrum/KvJcK0rbWA95α-Pregnan-3β,17-diol-20-one 3-acetatehttps://spectrabase.com/spectrum/Fq8oZbBgCh0
- Wikidataallopregnane-3β,17α-diol-20-one 3-acetatehttps://www.wikidata.org/wiki/Q27293252
- PubChem
CONTENTS