D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid
PubChem CID
70680340
Structure
Molecular Formula
Synonyms
- D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid
- (20R)-3beta-hydroxy-D:C-friedoolean-7,9(11)-dien-29-oic acid
- CHEBI:71468
- LMPR0106150029
- Q27139640
Molecular Weight
454.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2013-01-14
- Modify:2025-01-25
Description
D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid is a pentacyclic triterpenoid that belongs to the group of D:C-friedooleanane type triterpenoids. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid.
Chemical Structure Depiction
(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicene-2-carboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C30H46O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h8,10,21-23,31H,9,11-18H2,1-7H3,(H,32,33)/t21-,22+,23-,26+,27+,28+,29+,30-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
MKJSCJNRPNXEGW-FPLINDMSSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C[C@]12CC[C@@](C[C@H]1[C@@]3(CC=C4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)[C@]3(CC2)C)C)(C)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C30H46O3
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid
- (20R)-3beta-hydroxy-D:C-friedoolean-7,9(11)-dien-29-oic acid
- CHEBI:71468
- LMPR0106150029
- Q27139640
- (2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydropicene-2-carboxylic acid
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
454.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
6.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
454.34469533 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
454.34469533 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
57.5 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
33
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
944
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
8
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)
Lipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C30 isoprenoids (triterpenes) [PR0106]
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
- ChEBID:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acidhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71468
- LIPID MAPSLipid Classificationhttps://www.lipidmaps.org/
- Metabolomics Workbench(20R)-3beta-hydroxy-D:C-friedoolean-7,9(11)-dien-29-oic acidhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=72198
- WikidataD:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acidhttps://www.wikidata.org/wiki/Q27139640
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS