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Abbeokutone

CAT: 0931-T125620-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T125620-01Size:1 mg
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CAS Number
16836-28-5
Target
Others
Related Pathways
Others
Bioactivity
Abbeokutone is a useful organic compound for research related to life sciences. The catalog number is T125620 and the CAS number is 16836-28-5.
Smiles
CC1(C)C2CC[C@@]34CC(CC[C@H]3[C@]2(C)CCC1=O)[C@](O)(CO)C4
Molecular Formula
C20H32O3
Molecular Weight
320.473
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(1S,4S,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one

Abbeokutone has been reported in Diospyros maritima, Artemisia sacrorum, and other organisms with data available.

CAS Number16836-28-5
PubChem CID23872027
IUPAC Name(1S,4S,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
Molecular FormulaC20H32O3
Molecular Weight320.5
XLogP3
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity541
SMILES
C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C
InChI
InChI=1S/C20H32O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14-,15+,18-,19+,20+/m1/s1
InChIKey
MPDUJZZNNBJFAB-IPWGKGBGSA-N
Chemical Structure
2D Structure
2D structure of (1S,4S,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CAS: 16836-28-5
CID: 23872027
Formula: C20H32O3
MW: 320.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight320.5
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass320.23514488
Monoisotopic Mass320.23514488
Topological Polar Surface Area57.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity541
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

Alternative Products

CatalogName
MBS5791093Abbeokutone

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