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Sculponeatin K

CAT: 0926-CUA52970-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-CUA52970-01Size:1 mg
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CAS Number
477529-70-7
MDL Number
MFCD17214824
Smiles
CC12CCC3C4 (C1C (O3) OC2) COC (=O) C56C4CCC (C5) C (=C) C6O
Molecular Formula
C20H26O5
Molecular Weight
346.4 g/mol
Controlled
No

Chemical Information

Sculponeatin K

(1S,1'S,4R,6'S,7R,8R,9S,9'R,11'R)-11'-hydroxy-4-methyl-10'-methylidene-3',6,10-trioxaspiro[tricyclo[5.2.1.0⁴,⁸]decane-9,5'-tricyclo[7.2.1.0¹,⁶]dodecan]-2'-one has been reported in Isodon sculponeatus with data available.

CAS Number477529-70-7
PubChem CID11142533
IUPAC Name(1S,1'S,4'R,5S,6S,7'R,8'R,9R,11R)-11-hydroxy-4'-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,9'-6,10-dioxatricyclo[5.2.1.04,8]decane]-2-one
Molecular FormulaC20H26O5
Molecular Weight346.4
XLogP1.6
Topological Polar Surface Area65
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count25
Formal Charge0
Complexity690
SMILES
C[C@@]12CC[C@H]3[C@@]4([C@@H]1[C@@H](O3)OC2)COC(=O)[C@]56[C@H]4CC[C@H](C5)C(=C)[C@H]6O
InChI
InChI=1S/C20H26O5/c1-10-11-3-4-12-19(7-11,15(10)21)17(22)24-9-20(12)13-5-6-18(2)8-23-16(25-13)14(18)20/h11-16,21H,1,3-9H2,2H3/t11-,12-,13+,14-,15-,16-,18+,19+,20-/m1/s1
InChIKey
ZNIKODHXEGJBEP-JIHJFMGJSA-N
Chemical Structure
2D Structure
2D structure of Sculponeatin K
CAS: 477529-70-7
CID: 11142533
Formula: C20H26O5
MW: 346.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight346.4
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass346.17802393
Monoisotopic Mass346.17802393
Topological Polar Surface Area65 Ų
Heavy Atom Count25
Formal Charge0
Complexity690
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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