Structure Database (LMSD)

HO OH H
Common Name
(-)-Spruceanol
Systematic Name
(-)-8,11,13,15-cleistanthatetraene-3,12-diol
Synonyms
LM ID
LMPR0104100003
Formula
C20H28O2
Exact Mass
Calculate m/z
300.20893
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
KNSRUHGNXCWGHF-CMKODMSKSA-N
InChi (Click to copy)
InChI=1S/C20H28O2/c1-6-13-12(2)16(21)11-15-14(13)7-8-17-19(3,4)18(22)9-10-20(15,17)5/h6,11,17-18,21-22H,1,7-10H2,2-5H3/t17-,18-,20+/m0/s1
SMILES (Click to copy)
[C@H]1(O)CC[C@]2(C)C3C=C(O)C(C)=C(C=C)C=3CC[C@@]2([H])C1(C)C

References

Other Databases

PubChem CID
42608216

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 313.60
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 4.63
Molar Refractivity 91.63

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Created at
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Updated at
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