Structure Database (LMSD)

Common Name
(-)-Cleistanthol
Systematic Name
(-)-8,11,13,15-cleistanthatetraene-2,3,12-triol
Synonyms
LM ID
LMPR0104100004
Status
Active
Exact Mass
Calculate m/z
316.203845
Formula
C20H28O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Cleistanthane and isocleistanthane diterpenoids [PR010410]

String Representations

InChiKey (Click to copy)
RLJCBUKFIDXOQW-CGBFIWBNSA-N
InChi (Click to copy)
InChI=1S/C20H28O3/c1-6-12-11(2)15(21)9-14-13(12)7-8-17-19(3,4)18(23)16(22)10-20(14,17)5/h6,9,16-18,21-23H,1,7-8,10H2,2-5H3/t16-,17-,18-,20+/m0/s1
SMILES (Click to copy)
[C@H]1(O)[C@@H](O)C[C@]2(C)C3C=C(O)C(C)=C(C=C)C=3CC[C@@]2([H])C1(C)C

References

Other Databases

PubChem CID
42608217

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 322.39
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 3.89
Molar Refractivity 93.53

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Created at
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Updated at
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