Structure Database (LMSD)

Common Name
(+)-Scalarin
Systematic Name
(+)-12α,25α-dihydoxy-16-scalaren-24,25-olide
Synonyms
LM ID
LMPR0105060001
Status
Active
Exact Mass
Calculate m/z
402.27701
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
ATVQOEWPZTUPDT-BEVUIORBSA-N
InChi (Click to copy)
InChI=1S/C25H38O4/c1-22(2)10-6-11-23(3)15(22)9-12-24(4)16-8-7-14-19(21(28)29-20(14)27)25(16,5)18(26)13-17(23)24/h7,15-19,21,26,28H,6,8-13H2,1-5H3/t15?,16?,17?,18-,19+,21+,23-,24-,25+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C3C[C@H](O)[C@]4(C)[C@H]5[C@H](O)OC(=O)C5=CCC4[C@]3(C)CCC2C(C)(C)C1

References

Reference
Breitmaier, E. Terpenes: flavors, fragrances, pharmaca, pheromones. Weinheim, Germany: WILEY-VCH, 2006.

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 409.14
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.02
Molar Refractivity 111.59

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Created at
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Updated at
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