Structure database (LMSD)

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LM IDLMPR0106190002
Common Name(+)-22(29)-Hopen-6α-21β-diol
Systematic Name-
Synonyms-
Exact Mass
442.3811 (neutral)    Calculate m/z:
FormulaC30H50O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Hopane triterpenoids [PR010619]
PubChem CID42608297
InChIKeyXXSYFCQOXNPTRZ-UGVZUGSUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H50O2/c1-19(2)30(32)17-16-26(5)21-10-11-22-27(6)14-9-13-25(3,4)24(27)20(31)18-29(22,8)28(21,7)15-12-23(26)30/h20-24,31-32H,1,9-18H2,2-8H3/t20-,21+,22+,23?,24?,26+,27+,28+,29+,30-/m0/s1
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SMILES
C1C[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5(C)CC[C@](O)(C(C)=C)C5CC[C@@]4(C)[C@]3(C)C[C@H](O)C2C(C)(C)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings5Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
480.70Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP7.71Molar
Refractivity
133.13