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16-O-Acetyldarutigenol

CAT: 0013-GTR19180120Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19180120Size:5 mg
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Description
16-O-Acetyldarutigenol (CAS 1188282-01-0) is a diterpenoid compound isolated from Siegesbeckia species. It serves as a phytochemical reference standard for research in natural product chemistry and has been utilized in in vitro studies investigating its biological activities.
CAS Number
1188282-01-0
Smiles
CC (=O) OC[C@H] (O) [C@@]1 (C) CC[C@@H]2C (CC[C@@H]3C (C) (C) [C@H] (O) CC[C@@]23C) =C1 |c:26|
Molecular Formula
C22H36O4
Molecular Weight
364.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

16-O-Acetyldarutigenol
CAS Number1188282-01-0
PubChem CID44607100
IUPAC Name[(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
Molecular FormulaC22H36O4
Molecular Weight364.5
XLogP3.8
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity595
SMILES
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
InChI
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
InChIKey
INQYJHPSJRFCLW-MGNVCTHBSA-N
Chemical Structure
2D Structure
2D structure of 16-O-Acetyldarutigenol
CAS: 1188282-01-0
CID: 44607100
Formula: C22H36O4
MW: 364.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight364.5
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass364.26135963
Monoisotopic Mass364.26135963
Topological Polar Surface Area66.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity595
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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