Structure database (LMSD)

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LM IDLMPR0104230001
Common NameBriantheine W
Systematic Name2β,14α-diacetoxy-5,8(17),11-briaratriene-18,7-olide
Synonyms-
Exact Mass
416.2199 (neutral)    Calculate m/z:
FormulaC24H32O6
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Briarane diterpenoids [PR010423]
PubChem CID21585471
InChIKeyZJOXMWJKQWLNFX-YICAWKJMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H32O6/c1-13-7-9-21(28-16(4)25)24(6)19(14(2)8-10-22(24)29-17(5)26)12-18-15(3)23(27)30-20(18)11-13/h8,11,19-22H,7,9-10,12H2,1-6H3/b13-11-/t19-,20-,21-,22-,24-/m0/s1
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SMILES
C1[C@H](OC(C)=O)[C@@]2(C)[C@@]([H])(CC3=C(C)C(=O)O[C@H]3C=C(C)CC[C@@H]2OC(C)=O)C(C)=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings3Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
423.58Topological Polar
Surface Area
80.97Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
6
 logP5.05Molar
Refractivity
112.80