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36Kgn8MC9B

PubChem CID
355834
Structure
36Kgn8MC9B_small.png
36Kgn8MC9B_3D_Structure.png
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

1 Structures

1.1 2D Structure

Chemical Structure Depiction
36Kgn8MC9B.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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)

2.1.2 InChI

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)

2.1.3 InChIKey

XCTBVNZZLKEVQX-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1COCCSC2=C(SCCOCCO1)SC(=C3SC4=C(S3)SCCOCCOCCOCCS4)S2
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C22H32O6S8
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

98449-88-8

2.3.2 UNII

2.3.3 Nikkaji Number

2.3.4 NSC Number

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • NSC 613060
  • NSC-610360
  • thiazolidinylethyl N-mustard phosphoramide ester

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

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)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

7 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 MeSH Tree

8.2 ChemIDplus

9 Information Sources

  1. ChemIDplus
    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
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0098449888
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless 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
    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
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/36KGN8MC9B
  3. DTP/NCI
    LICENSE
    Unless 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
  4. Japan Chemical Substance Dictionary (Nikkaji)
  5. PubChem
  6. Medical Subject Headings (MeSH)
    LICENSE
    Works 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
CONTENTS