36Kgn8MC9B
PubChem CID
355834
Structure
Molecular Formula
Synonyms
- 36KGN8MC9B
- NSC-610360
- UNII-36KGN8MC9B
- 98449-88-8
- 1,3-Dithiolo(4,5-k)(1,4,7,10,13)trioxadithiacyclopentadecin, 5,6,8,9,11,12,14,15-octahydro-2-(5,6,8,9,11,12,14,15-octahydro-1,3-dithiolo(4,5-k)(1,4,7,10,13)trioxadithiacyclopentadecin-2-ylidene)-
Molecular Weight
649.0 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2024-12-07
Chemical Structure Depiction
17-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-ene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C22H32O6S8/c1-5-25-9-13-29-17-18(30-14-10-26-6-2-23-1)34-21(33-17)22-35-19-20(36-22)32-16-12-28-8-4-24-3-7-27-11-15-31-19/h1-16H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
XCTBVNZZLKEVQX-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1COCCSC2=C(SCCOCCO1)SC(=C3SC4=C(S3)SCCOCCOCCOCCS4)S2
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C22H32O6S8
Computed by PubChem 2.2 (PubChem release 2021.10.14)
98449-88-8
- NSC 613060
- NSC-610360
- thiazolidinylethyl N-mustard phosphoramide ester
- 36KGN8MC9B
- NSC-610360
- UNII-36KGN8MC9B
- 98449-88-8
- 1,3-Dithiolo(4,5-k)(1,4,7,10,13)trioxadithiacyclopentadecin, 5,6,8,9,11,12,14,15-octahydro-2-(5,6,8,9,11,12,14,15-octahydro-1,3-dithiolo(4,5-k)(1,4,7,10,13)trioxadithiacyclopentadecin-2-ylidene)-
- 5,6,8,9,11,12,14,15-Octahydro-2-(5,6,8,9,11,12,14,15-octahydro-1,3-dithiolo(4,5-k)(1,4,7,10,13)trioxadithiacyclopentadecin-2-ylidene)-1,3-dithiolo(4,5-k)(1,4,7,10,13)trioxadithiacyclopentadecin
- 1,3-Dithiolo[4,5-k][1,4,7,10,13]trioxadithiacyclopentadecin, 5,6,8,9,11,12,14,15-octahydro-2-(5,6,8,9,11,12,14,15-octahydro-1,3-dithiolo[4,5-k][1,4,7,10,13]trioxadithiacyclopentadecin-2-ylidene)-
- 5,6,8,9,11,12,14,15-Octahydro-2-(5,6,8,9,11,12,14,15-octahydro-1,3-dithiolo[4,5-k][1,4,7,10,13]trioxadithiacyclopentadecin-2-ylidene)-1,3-dithiolo[4,5-k][1,4,7,10,13]trioxadithiacyclopentadecin
- NSC610360
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
649.0 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
647.9964581 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
647.9964581 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
258Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
36
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
660
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
0
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)
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.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChemIDplus5,6,8,9,11,12,14,15-Octahydro-2-(5,6,8,9,11,12,14,15-octahydro-1,3-dithiolo(4,5-k)(1,4,7,10,13)trioxadithiacyclopentadecin-2-ylidene)-1,3-dithiolo(4,5-k)(1,4,7,10,13)trioxadithiacyclopentadecinhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0098449888ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- 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#linking5,6,8,9,11,12,14,15-Octahydro-2-(5,6,8,9,11,12,14,15-octahydro-1,3-dithiolo[4,5-k][1,4,7,10,13]trioxadithiacyclopentadecin-2-ylidene)-1,3-dithiolo[4,5-k][1,4,7,10,13]trioxadithiacyclopentadecinhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/36KGN8MC9B
- 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
- Japan Chemical Substance Dictionary (Nikkaji)
- 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.html
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