22-Epi berkelic acid
PubChem CID
54612784
Structure
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
Chemical Structure Depiction
(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)
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)
KUPCHRRTAPZASB-NPWQZHEKSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
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)
C29H40O9
Computed by PubChem 2.1 (PubChem release 2021.05.07)
berkelic acid
Property Name
Property Value
Reference
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)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- 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)
- Metabolomics Workbench
- WikidataBerkelic acidhttps://www.wikidata.org/wiki/Q15043334
- WikipediaBerkelic acidhttps://en.wikipedia.org/wiki/Berkelic_acid
- 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.htmlberkelic acidhttps://www.ncbi.nlm.nih.gov/mesh/67520589
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