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22-Epi berkelic acid

PubChem CID
54612784
Structure
22-Epi berkelic acid_small.png
22-Epi berkelic acid_3D_Structure.png
Molecular Formula
Synonyms
  • berkelic acid
  • 22-epi berkelic acid
  • NSC749690
  • NSC-749690
  • Q15043334
Molecular Weight
532.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2011-12-19
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
22-Epi berkelic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,3'S,4'S,5S,7R)-11-hydroxy-4'-[(3R)-3-methoxycarbonyl-3-methyl-2-oxopentyl]-3'-methyl-7-pentylspiro[2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,2'-oxolane]-12-carboxylic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C29H40O9/c1-6-8-9-10-19-11-17-12-20(30)24(26(32)33)25-23(17)21(37-19)14-29(38-25)16(3)18(15-36-29)13-22(31)28(4,7-2)27(34)35-5/h12,16,18-19,21,30H,6-11,13-15H2,1-5H3,(H,32,33)/t16-,18+,19+,21-,28+,29-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

KUPCHRRTAPZASB-NPWQZHEKSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CCCCC[C@@H]1CC2=CC(=C(C3=C2[C@@H](O1)C[C@]4(O3)[C@H]([C@@H](CO4)CC(=O)[C@@](C)(CC)C(=O)OC)C)C(=O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C29H40O9
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 Metabolomics Workbench ID

2.3.2 Nikkaji Number

2.3.3 NSC Number

2.3.4 Wikidata

2.3.5 Wikipedia

2.4 Synonyms

2.4.1 MeSH Entry Terms

berkelic acid

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
532.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.5
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
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
532.26723285 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
532.26723285 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
129 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
38
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
891
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
6
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 2011.09.13)

5 Literature

5.1 Consolidated References

5.2 NLM Curated PubMed Citations

5.3 Chemical Co-Occurrences in Literature

5.4 Chemical-Disease Co-Occurrences in Literature

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 MeSH Tree

8 Information Sources

  1. 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
  2. Japan Chemical Substance Dictionary (Nikkaji)
  3. Metabolomics Workbench
  4. Wikidata
  5. Wikipedia
  6. PubChem
  7. 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
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