Structure Database (LMSD)

Common Name
Briantheine W
Systematic Name
2β,14α-diacetoxy-5,8(17),11-briaratriene-18,7-olide
Synonyms
LM ID
LMPR0104230001
Formula
C24H32O6
Exact Mass
Calculate m/z
416.21989
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Briarane diterpenoids [PR010423]

String Representations

InChiKey (Click to copy)
ZJOXMWJKQWLNFX-YICAWKJMSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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

Other Databases

PubChem CID
21585471

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 423.58
Topological Polar Surface Area 80.97
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 5.05
Molar Refractivity 112.80

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Created at
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Updated at
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