Structure database (LMSD)

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LM IDLMPR0104150005
Common Name(-)-16α,17-Dihydroxy-atisan-3-one
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 4Villanovane, atisane, trachylobane and helvifulvane diterpenoids [PR010415]
PubChem CID42608225
InChIKeyGFMRAAZMCOCUCY-NMVHXVBCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32O3/c1-17(2)14-5-9-19-8-4-13(20(23,11-19)12-21)10-15(19)18(14,3)7-
6-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13?,14-,15+,18-,19-,20+/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings5Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
325.05Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP3.89Molar
Refractivity
89.77