Structure database (LMSD)

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LM IDLMPR0104240002
Common Name(-)-2,7-Dolabelladiene-6β,10α,18-triol
Systematic Name-
Synonyms-
Exact Mass
322.2508 (neutral)    Calculate m/z:
FormulaC20H34O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Dolabellane and modified dolabellane diterpenoids [PR010424]
PubChem CID42608237
InChIKeyQWIUMSWXLCXCSM-ZGTRSVAZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H34O3/c1-13-6-8-20(5)9-7-16(19(3,4)23)18(20)17(22)12-14(2)11-15(21)10-13/h6,8,11,13,15-18,21-23H,7,9-10,12H2,1-5H3/b8-6+,14-11+/t13-,15+,16+,17-,18+,20-/m0/s1
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SMILES
C1(C)C[C@H](O)[C@@]2([H])[C@H](C(O)(C)C)CC[C@]2(C)C=C[C@H](C)C[C@@H](O)C=1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings2Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
350.93Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP4.30Molar
Refractivity
95.46