3-[(3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-2,5,8a-trimethyl-5-(3-methylbut-2-enoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentoxy]-3-oxopropanoic acid
PubChem CID
162929615
Structure
Molecular Formula
Molecular Weight
494.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2022-04-13
- Modify:2025-01-18
Description
3-[(3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-2,5,8a-trimethyl-5-(3-methylbut-2-enoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentoxy]-3-oxopropanoic acid has been reported in Olearia teretifolia with data available.
Chemical Structure Depiction
3-[(3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-2,5,8a-trimethyl-5-(3-methylbut-2-enoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentoxy]-3-oxopropanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C28H46O7/c1-19(2)16-24(31)35-18-26(4)12-7-13-27(5)21(26)10-14-28(6,33)22(27)9-8-20(3)11-15-34-25(32)17-23(29)30/h16,20-22,33H,7-15,17-18H2,1-6H3,(H,29,30)/t20-,21+,22-,26+,27+,28-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
JEJOOPFXFBJLAW-PHAPCJRYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C[C@@H](CC[C@H]1[C@@]2(CCC[C@]([C@H]2CC[C@]1(C)O)(C)COC(=O)C=C(C)C)C)CCOC(=O)CC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C28H46O7
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
494.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
6.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
494.32435380 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
494.32435380 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
110 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
35
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
801
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
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 2021.10.14)
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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
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/3-[(3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-2,5,8a-trimethyl-5-(3-methylbut-2-enoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentoxy]-3-oxopropanoic acidhttps://www.wikidata.org/wiki/Q105126132LOTUS Treehttps://lotus.naturalproducts.net/
- Wikidata3-[(3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-2,5,8a-trimethyl-5-(3-methylbut-2-enoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentoxy]-3-oxopropanoic acidhttps://www.wikidata.org/wiki/Q105126132
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS