Structure database (LMSD)

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LM IDLMPR0106190001
Common Name17β,21β-epoxy-16α-ethoxyhopan-3β-ol
Systematic Name-
Synonyms-
Exact Mass
486.4073 (neutral)    Calculate m/z:
FormulaC32H54O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Hopane triterpenoids [PR010619]
PubChem CID42608296
InChIKeyVXGFTFVZVXNHMW-YXSZZDAOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C32H54O3/c1-10-34-25-19-30(9)23(29(8)17-18-31(20(2)3)32(25,29)35-31)12-11-22-27(6)15-14-24(33)26(4,5)21(27)13-16-28(22,30)7/h20-25,33H,10-19H2,1-9H3/t21?,22-,23-,24+,25-,27+,28-,29-,30-,31+,32+/m1/s1
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SMILES
C1C[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5(C)CC[C@]6(O[C@@]56[C@H](OCC)C[C@@]4(C)[C@]3(C)CCC2C(C)(C)[C@H]1O)C(C)C
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StatusActive
ReferencesNat. Prod. Rep., 2000, 17, 463-482.
Calculated physicochemical properties (?):
 Heavy Atoms35Rings6Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
514.37Topological Polar
Surface Area
41.99Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP8.83Molar
Refractivity
143.58