6-Hydroxylpaspalinine
PubChem CID
139590473
Structure
Molecular Formula
Synonyms
- 6-hydroxylpaspalinine
- (1R,2R,4S,5S,16S,19R,23R)-2-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
- (1R,2R,4S,5S,16S,19R,23R)-2-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo(21.2.1.01,20.04,19.05,16.06,14.08,13)hexacosa-6(14),8,10,12,20-pentaen-22-one
- CHEBI:212603
Molecular Weight
433.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2019-11-04
- Modify:2025-01-18
Description
6-hydroxylpaspalinine is an organic heterotricyclic compound and an organooxygen compound.
6-Hydroxylpaspalinine has been reported in Penicillium with data available.
Chemical Structure Depiction
(1R,2R,4S,5S,16S,19R,23R)-2-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C27H31NO4/c1-24(2)23-20(29)12-18-17-10-9-14-11-16-15-7-5-6-8-19(15)28-22(16)26(14,4)25(17,3)13-21(30)27(18,31-23)32-24/h5-8,12,14,17,21,23,28,30H,9-11,13H2,1-4H3/t14-,17-,21+,23-,25-,26+,27+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
SMUWWVMLCRYVKW-GOJHYGRYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C[C@]12C[C@H]([C@]34C(=CC(=O)[C@H](O3)C(O4)(C)C)[C@@H]1CC[C@@H]5[C@@]2(C6=C(C5)C7=CC=CC=C7N6)C)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C27H31NO4
Computed by PubChem 2.1 (PubChem release 2021.05.07)
- 6-hydroxylpaspalinine
- (1R,2R,4S,5S,16S,19R,23R)-2-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
- (1R,2R,4S,5S,16S,19R,23R)-2-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo(21.2.1.01,20.04,19.05,16.06,14.08,13)hexacosa-6(14),8,10,12,20-pentaen-22-one
- CHEBI:212603
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
433.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.6
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
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
433.22530847 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
433.22530847 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
71.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
913
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
7
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 2019.06.18)
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
- ChEBI6-hydroxylpaspalininehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:212603
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/6-Hydroxylpaspalininehttps://www.wikidata.org/wiki/Q105256179LOTUS Treehttps://lotus.naturalproducts.net/
- Metabolomics Workbench6-hydroxylpaspalininehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=96097
- Wikidata6-Hydroxylpaspalininehttps://www.wikidata.org/wiki/Q105256179
- PubChem
- The Natural Products AtlasLICENSEThe Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.https://www.npatlas.org/termsThe Natural Products Atlas Classificationhttps://www.npatlas.org/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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