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Inophyllum E

CAT: 0804-HY-N13645-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N13645-02Size:5 mg
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Description
Inophyllum E is a natural product[1].
CAS Number
17312-31-1
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/inophyllum-e.html
Purity
98.0
Smiles
O=C1C2=C(O[C@@H]([C@@H]1C)C)C(C=CC(C)(O3)C)=C3C(C(C4=CC=CC=C4)=C5)=C2OC5=O
Molecular Formula
C25H22O5
Molecular Weight
402.44
References & Citations
[1]Harvey A L. Natural products in drug discovery[J]. Drug discovery today, 2008, 13 (19-20) : 894-901.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Inophyllum E

(16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione has been reported in Lissachatina fulica, Calophyllum teysmannii, and other organisms with data available.

CAS Number17312-31-1
PubChem CID455251
IUPAC Name(16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
Molecular FormulaC25H22O5
Molecular Weight402.4
XLogP4.5
Topological Polar Surface Area61.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count30
Formal Charge0
Complexity789
SMILES
C[C@H]1[C@H](OC2=C(C1=O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C
InChI
InChI=1S/C25H22O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14H,1-4H3/t13-,14+/m0/s1
InChIKey
YRHQANFINIANSK-UONOGXRCSA-N
Chemical Structure
2D Structure
2D structure of Inophyllum E
CAS: 17312-31-1
CID: 455251
Formula: C25H22O5
MW: 402.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight402.4
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass402.14672380
Monoisotopic Mass402.14672380
Topological Polar Surface Area61.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity789
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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