16-O-Acetyldarutigenol
PubChem CID
44607100
Structure
Molecular Formula
Synonyms
- 16-O-Acetyldarutigenol
- 1188282-01-0
- 16-O-Acetyldarutigel
- [(2R)-2-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl] acetate
- DTXSID901101313
Molecular Weight
364.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2010-02-08
- Modify:2024-12-27
Chemical Structure Depiction
[(2R)-2-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl] acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C22H36O4/c1-14(23)26-13-19(25)21(4)10-8-16-15(12-21)6-7-17-20(2,3)18(24)9-11-22(16,17)5/h12,16-19,24-25H,6-11,13H2,1-5H3/t16-,17-,18-,19+,21+,22+/m1/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
INQYJHPSJRFCLW-MGNVCTHBSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC(=O)OC[C@@H]([C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)C)O
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)
C22H36O4
Computed by PubChem 2.2 (PubChem release 2024.11.20)
- 16-O-Acetyldarutigenol
- 1188282-01-0
- 16-O-Acetyldarutigel
- [(2R)-2-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl] acetate
- DTXSID901101313
- 1,2-Ethanediol,1-[(2S,4aR,4bS,7R,8aS)-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-7-hydroxy-2,4b,8,8-tetramethyl-2-phenanthrenyl]-,2-acetate,(1R)-
- HY-N1603
- AKOS032961633
- DA-59887
- FS-10205
- CS-0017257
- (2R)-2-[(2S,4aR,4bS,7R,8aS)-2,3,4,4a,4b,5,6,7,8,8a,9,10-Ddodecahydro-7-hydroxy-2,4b,8,8-tetramethyl-2-phenanthrenyl]-2-hydroxyethyl acetate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
364.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.8
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
364.26135963 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
364.26135963 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
66.8Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
595
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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)
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
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/(2R)-2-[(2S,4aR,4bS,7R,8aS)-2,3,4,4a,4b,5,6,7,8,8a,9,10-Ddodecahydro-7-hydroxy-2,4b,8,8-tetramethyl-2-phenanthrenyl]-2-hydroxyethyl acetatehttps://commonchemistry.cas.org/detail?cas_rn=1188282-01-0
- EPA DSSTox(2R)-2-[(2S,4aR,4bS,7R,8aS)-2,3,4,4a,4b,5,6,7,8,8a,9,10-Ddodecahydro-7-hydroxy-2,4b,8,8-tetramethyl-2-phenanthrenyl]-2-hydroxyethyl acetatehttps://comptox.epa.gov/dashboard/DTXSID901101313
- Natural Product Activity and Species Source (NPASS)
- SpectraBase16-O-AETYLDARUTIGENOL;ENT-16-ACETOXY-8-(14)-PIMARENE-3-BETA,15-(S)-DIOLhttps://spectrabase.com/spectrum/48Vw0fmcEaq
- PubChem
CONTENTS