Aceranol Acetate
PubChem CID
46881816
Structure
Molecular Formula
Synonyms
- Aceranol acetate
- ((1S,3S,6R,7R,10S,11R,16R,19S,20S,21S)-2,2,6,7,10,13,13,16,19,20-decamethyl-22,23,24-trioxahexacyclo(19.2.2.01,6.07,20.010,19.011,16)pentacosan-3-yl) acetate
- [(1S,3S,6R,7R,10S,11R,16R,19S,20S,21S)-2,2,6,7,10,13,13,16,19,20-decamethyl-22,23,24-trioxahexacyclo[19.2.2.01,6.07,20.010,19.011,16]pentacosan-3-yl] acetate
- CHEMBL1077275
Molecular Weight
544.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2010-09-20
- Modify:2025-01-18
Description
Aceranol acetate has been reported in Acer mandshuricum with data available.
Chemical Structure Depiction
[(1S,3S,6R,7R,10S,11R,16R,19S,20S,21S)-2,2,6,7,10,13,13,16,19,20-decamethyl-22,23,24-trioxahexacyclo[19.2.2.01,6.07,20.010,19.011,16]pentacosan-3-yl] acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C34H56O5/c1-22(35)37-24-12-13-32(10)31(9)19-17-29(7)23-20-26(2,3)14-15-28(23,6)16-18-30(29,8)33(31,11)25-21-36-34(32,39-38-25)27(24,4)5/h23-25H,12-21H2,1-11H3/t23-,24+,25-,28-,29+,30+,31+,32-,33+,34-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
RAPGDEKELRZXMW-ITTZTCJYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC(=O)O[C@H]1CC[C@@]2([C@@]3(CC[C@]4([C@@H]5CC(CC[C@@]5(CC[C@@]4([C@@]3([C@H]6CO[C@]2(C1(C)C)OO6)C)C)C)(C)C)C)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C34H56O5
Computed by PubChem 2.1 (PubChem release 2021.05.07)
aceranol acetate
- Aceranol acetate
- ((1S,3S,6R,7R,10S,11R,16R,19S,20S,21S)-2,2,6,7,10,13,13,16,19,20-decamethyl-22,23,24-trioxahexacyclo(19.2.2.01,6.07,20.010,19.011,16)pentacosan-3-yl) acetate
- [(1S,3S,6R,7R,10S,11R,16R,19S,20S,21S)-2,2,6,7,10,13,13,16,19,20-decamethyl-22,23,24-trioxahexacyclo[19.2.2.01,6.07,20.010,19.011,16]pentacosan-3-yl] acetate
- CHEMBL1077275
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
544.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
9.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
544.41277488 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
544.41277488 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
54 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1070
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
10
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 2019.01.04)
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 Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- 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.html
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Aceranol acetatehttps://www.wikidata.org/wiki/Q105232793LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)Aceranol acetatehttps://bidd.group/NPASS/compound.php?compoundID=NPC476494
- Metabolomics Workbench
- WikidataAceranol acetatehttps://www.wikidata.org/wiki/Q105232793
- 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.htmlaceranol acetatehttps://www.ncbi.nlm.nih.gov/mesh/67549574
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS