(9beta,13alpha,14beta,17alpha)-2-Methoxyestra-1,3,5(10)-Triene-3,17-Diyl Disulfamate
PubChem CID
9804302
Structure
Molecular Formula
Synonyms
- STX140
- 401600-86-0
- STX-140
- (9beta,13alpha,14beta,17alpha)-2-Methoxyestra-1,3,5(10)-Triene-3,17-Diyl Disulfamate
- 2-methoxyestradiol-3,17-O,O-bis-sulfamate
Molecular Weight
460.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2006-10-25
- Modify:2024-12-28
Chemical Structure Depiction
[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
AQSNIXKAKUZPSI-SSTWWWIQSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)N)CCC4=CC(=C(C=C34)OC)OS(=O)(=O)N
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C19H28N2O7S2
Computed by PubChem 2.1 (PubChem release 2021.05.07)
401600-86-0
- 2-methoxyestradiol-3,17-O,O-bis(sulfamate)
- 2-methoxyestradiol-3,17-O,O-bis-sulfamate
- 3,17beta-bis-sulfamoyloxy-2-methoxyestra-1,3,5(10)-triene
- STX 140
- STX-140
- STX140
- STX140
- 401600-86-0
- STX-140
- (9beta,13alpha,14beta,17alpha)-2-Methoxyestra-1,3,5(10)-Triene-3,17-Diyl Disulfamate
- 2-methoxyestradiol-3,17-O,O-bis-sulfamate
- S57SQE6LE5
- 2-Methoxyestradiol disulfamate
- CHEMBL218382
- 2-methoxyestradiol-3,17-O,O-bis(sulfamate)
- 2-methoxy-estra-1,3,5(10)-triene-3,17beta-diol, disulfamate
- [(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
- Estra-1,3,5(10)-triene-3,17-diol, 2-methoxy-, disulfamate, (17beta)-
- (8R,9S,13S,14S,17S)-2-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diyl bis(sulfamate)
- 2-MeOE2bisMATE
- STX 140
- PO1
- 2gd8
- 2-MbM
- 2-methoxyestradiol 3,17-O,O-bis-sulfamate
- UNII-S57SQE6LE5
- SCHEMBL446846
- 3,17beta-bis-sulfamoyloxy-2-methoxyestra-1,3,5(10)-triene
- DTXSID501336467
- GLXC-20722
- BDBM50200936
- DB08416
- NS00069695
- Q27097624
- (9beta,17beta)-2-methoxyestra-1,3,5(10)-triene-3,17-diyl disulfamate
- (1S,3aS,3bR,9bS,11aS)-8-methoxy-11a-methyl-7-(sulfamoyloxy)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl sulfamate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
460.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
2.6
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
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
460.13379358 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
460.13379358 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
165Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
853
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
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 2011.04.04)
Pharmaceuticals -> Listed in ZINC15
S55 | ZINC15PHARMA | Pharmaceuticals from ZINC15 | DOI:10.5281/zenodo.3247749
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 Stereo Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=AQSNIXKAKUZPSI-SSTWWWIQSA-N
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- ChemIDplus2-Methoxyestradiol-3,17-O,O-bis(sulfamate)https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0401600860ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox2-Methoxyestradiol disulfamatehttps://comptox.epa.gov/dashboard/DTXSID501336467CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- 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#linking
- Comparative Toxicogenomics Database (CTD)LICENSEIt is to be used only for research and educational purposes. Any reproduction or use for commercial purpose is prohibited without the prior express written permission of NC State University.http://ctdbase.org/about/legal.jsp2-methoxyestradiol-3,17-bis-O,O-sulfamatehttps://ctdbase.org/detail.go?type=chem&acc=C5003442-methoxyestradiol-3,17-O,O-bis(sulfamate)https://ctdbase.org/detail.go?type=chem&acc=C526438
- DrugBankLICENSECreative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)https://www.drugbank.ca/legal/terms_of_use(9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10)-TRIENE-3,17-DIYL DISULFAMATEhttps://www.drugbank.ca/drugs/DB08416
- Therapeutic Target Database (TTD)
- Japan Chemical Substance Dictionary (Nikkaji)
- Metabolomics Workbench(9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10)-TRIENE-3,17-DIYL DISULFAMATEhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=151552
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/2-mbmNORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- PharosLICENSEData accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.https://pharos.nih.gov/about2-methoxyestradiol 3,17-O,O-bis-sulfamatehttps://pharos.nih.gov/ligands/S417NCHA2JS7
- Protein Data Bank in Europe (PDBe)
- RCSB Protein Data Bank (RCSB PDB)LICENSEData files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.https://www.rcsb.org/pages/policies
- Springer Nature
- Wikidata2-methoxyestradiol disulfamatehttps://www.wikidata.org/wiki/Q27097624
- Wikipedia2-Methoxyestradiol disulfamatehttps://en.wikipedia.org/wiki/2-Methoxyestradiol_disulfamate
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html2-methoxyestradiol-3,17-O,O-bis(sulfamate)https://www.ncbi.nlm.nih.gov/mesh/67526438
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 390774692https://pubchem.ncbi.nlm.nih.gov/substance/390774692
CONTENTS