Structure database (LMSD)

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LM IDLMPR0104490001
Common Name(+-)-Trihydroxy-decipiadiene
Systematic Name-
Synonyms-
Exact Mass
320.2351 (neutral)    Calculate m/z:
FormulaC20H32O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Decipiane diterpenoids [PR010449]
PubChem CID42608265
InChIKeyXWUIGIQNNFPWFK-WEHVBUNISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32O3/c1-13(10-21)4-3-9-20(12-23)17-8-5-14(2)16-7-6-15(11-22)19(20)1
8(16)17/h4,6,14,16-19,21-23H,3,5,7-12H2,1-2H3/b13-4+/t14-,16-,17+,18-,19-,20?/m1
/s1
SMILESC1[C@@]([H])(C)[C@@]2([H])CC=C(CO)[C@@]3([H])C(CO)(CC/C=C(/CO)\C)[C@]([H])([C@@]
23[H])C1
StatusActive
ReferencesOrg. Chem., 1984, 49 (22), 4252-4258.
Calculated physicochemical properties (?):
 Heavy Atoms23Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
338.57Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP3.77Molar
Refractivity
93.21