Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104110002
Common Name(-)-Spongiane-15,16-diol
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 4Isocopalane and spongiane diterpenoids [PR010411]
PubChem CID42608219
InChIKeyPEBMMHIALJNROU-LOCFQOHQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H34O3/c1-18(2)9-5-10-19(3)13(18)8-11-20(4)14(19)7-6-12-15(20)17(22)2
3-16(12)21/h12-17,21-22H,5-11H2,1-4H3/t12-,13+,14?,15+,16-,17+,19+,20-/m1/s1
SMILESC1CC[C@]2(C)C3CC[C@@]4([H])[C@H](O)O[C@H](O)[C@@]4([H])[C@]3(C)CC[C@@]2([H])C1(C
)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings4Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
331.49Topological Polar
Surface Area
51.76Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP4.50Molar
Refractivity
90.40