Structure database (LMSD)

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LM IDLMPR0105060001
Common Name(+)-Scalarin
Systematic Name(+)-12α,25α-dihydoxy-16-scalaren-24,25-olide
Synonyms-
Exact Mass
402.2770 (neutral)    Calculate m/z:
FormulaC25H38O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC25 isoprenoids (sesterterpenes) [PR0105]
Class Level 4Scalarane sesterterpenoids [PR010506]
PubChem CID42608279
InChIKeyATVQOEWPZTUPDT-BEVUIORBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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?,1
8-,19+,21+,23-,24-,25+/m0/s1
SMILESC1C[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
StatusActive
ReferencesBreitmaier, E. Terpenes: flavors, fragrances, pharmaca, pheromones. Weinheim, Germany: WILEY-VCH, 2006.
Calculated physicochemical properties (?):
 Heavy Atoms29Rings5Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
409.14Topological Polar
Surface Area
68.83Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP5.02Molar
Refractivity
111.59