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3-epi-Dihydroscandenolide

CAT: 0931-TN5394Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN5394Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1137951-08-6
Bioactivity
3-epi-Dihydroscandenolide is a natural product for research related to life sciences. The catalog number is TN5394 and the CAS number is 1137951-08-6.
Smiles
[H][C@]12C[C@H](OC(C)=O)C3=C[C@@]([H])(OC3=O)[C@]3([H])[C@@H](C)C(=O)O[C@@]3([H])C[C@]1(C)O2 |t:8|
Molecular Formula
C17H20O7
Molecular Weight
336.34
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3Beta-acetoxy-1,10-epoxy-4-germacrene-12,8;15,6-diolide

[(1R,2R,3R,6S,8S,10S,12S)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl] acetate has been reported in Mikania micrantha with data available.

CAS Number1137951-08-6
PubChem CID45267061
IUPAC Name[(1R,2R,3R,6S,8S,10S,12S)-3,8-dimethyl-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl] acetate
Molecular FormulaC17H20O7
Molecular Weight336.3
XLogP0.9
Topological Polar Surface Area91.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity653
SMILES
C[C@@H]1[C@@H]2[C@H](C[C@]3([C@@H](O3)C[C@@H](C4=C[C@H]2OC4=O)OC(=O)C)C)OC1=O
InChI
InChI=1S/C17H20O7/c1-7-14-11-4-9(16(20)22-11)10(21-8(2)18)5-13-17(3,24-13)6-12(14)23-15(7)19/h4,7,10-14H,5-6H2,1-3H3/t7-,10+,11-,12+,13+,14+,17+/m1/s1
InChIKey
ALQWQVLQHXAWBI-RZGXMFIVSA-N
Chemical Structure
2D Structure
2D structure of 3Beta-acetoxy-1,10-epoxy-4-germacrene-12,8;15,6-diolide
CAS: 1137951-08-6
CID: 45267061
Formula: C17H20O7
MW: 336.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight336.3
XLogP30.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass336.12090297
Monoisotopic Mass336.12090297
Topological Polar Surface Area91.4 Ų
Heavy Atom Count24
Formal Charge0
Complexity653
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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