Structure database (LMSD)

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LM IDLMPR0104100003
Common Name(-)-Spruceanol
Systematic Name(-)-8,11,13,15-cleistanthatetraene-3,12-diol
Synonyms-
Exact Mass
300.2089 (neutral)    Calculate m/z:
FormulaC20H28O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Cleistanthane and isocleistanthane diterpenoids [PR010410]
PubChem CID42608216
InChIKeyKNSRUHGNXCWGHF-CMKODMSKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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[C@H]1(O)CC[C@]2(C)C3C=C(O)C(C)=C(C=C)C=3CC[C@@]2([H])C1(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings3Aromatic Rings1Rotatable Bonds1
 van der Waals
Molecular Volume
313.60Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP4.63Molar
Refractivity
91.63