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16-O-Acetyldarutigenol

CAT: 0931-TN5571Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN5571Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1188282-01-0
Target
Others
Related Pathways
Others
Bioactivity
16-O-Acetyldarutigenol is a natural product of Siegesbeckia, Asteraceae. The catalog number is TN5571 and the CAS number is 1188282-01-0. 16-O-Acetyldarutigenol can be used as a reference standard.
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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