Structure database (LMSD)

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LM IDLMPR0104180003
Common NameRhodojaponin III
Systematic Name2β,3β-epoxy-grayanotpxane-5β,6β,10α,14β,16β-pentol
Synonyms-
Exact Mass
368.2199 (neutral)    Calculate m/z:
FormulaC20H32O6
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Leucothol and grayanotoxane diterpenoids [PR010418]
PubChem CID21151017
InChIKeyVUMZHZYKXUYIHM-GLHQSWFFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14-,15+,17-,18-,19+,20-/m1/s1
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SMILES
[C@@H]12[C@@](O)(C)C[C@]3(C[C@@H](O)[C@]4(O)C(C)(C)[C@H]5O[C@H]5[C@@]4([H])[C@@](O)(C)[C@]3([H])CC1)[C@@H]2O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings5Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
345.50Topological Polar
Surface Area
113.68Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
6
 logP2.19Molar
Refractivity
95.61