Structure Database (LMSD)
Common Name
6alpha-acetoxy-hopane-16beta,22-diol
Systematic Name
6α-acetoxy-hopane-16β,22-diol
Synonyms
3D model of 6alpha-acetoxy-hopane-16beta,22-diol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
VXNFCASCDKAKFQ-WZNQLRTQSA-N
InChi (Click to copy)
InChI=1S/C32H54O4/c1-19(33)36-22-18-32(9)24(30(7)15-10-14-27(2,3)26(22)30)12-11-23-29(6)16-13-20(28(4,5)35)25(29)21(34)17-31(23,32)8/h20-26,34-35H,10-18H2,1-9H3/t20-,21-,22-,23+,24+,25+,26-,29+,30+,31+,32+/m0/s1
SMILES (Click to copy)
[C@]12([H])CC[C@]3([H])[C@@]4(C)CC[C@@](C(O)(C)C)([H])[C@]4([H])[C@@H](O)C[C@@]3(C)[C@]1(C)C[C@H](OC(=O)C)[C@@]1([H])C(C)(C)CCC[C@]21C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Stereocaulaceae
(#50937)
Lecanoromycetes
(#147547)
Triterpenes from the lichen genus Physcia,
Aust J Chem, 1982
Aust J Chem, 1982
DOI:
10.1071/CH9820641
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
5
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
532.88
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
7.62
Molar Refractivity
144.61
Admin
Created at
2nd Oct 2020
Updated at
2nd Oct 2020