Structure Database (LMSD)

Common Name
6alpha,16beta-diacetoxy-hopan-22-ol
Systematic Name
6α,16β-diacetoxy-hopan-22-ol
Synonyms
LM ID
LMPR04000037
Status
Active
Exact Mass
Calculate m/z
544.412775
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class

String Representations

InChiKey (Click to copy)
RPKCITIBMZPVBD-VQAWAFHESA-N
InChi (Click to copy)
InChI=1S/C34H56O5/c1-20(35)38-23-18-33(9)25(31(7)17-14-22(27(23)31)30(5,6)37)12-13-26-32(8)16-11-15-29(3,4)28(32)24(39-21(2)36)19-34(26,33)10/h22-28,37H,11-19H2,1-10H3/t22-,23-,24-,25+,26+,27+,28-,31+,32+,33+,34+/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](OC(=O)C)C[C@@]3(C)[C@]1(C)C[C@H](OC(=O)C)[C@@]1([H])C(C)(C)CCC[C@]21C

References

Reference
Triterpenes from the lichen genus Physcia
Aust. J. Chem. 1982
DOI: 10.1071/CH9820641

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Stereocaulaceae (#50937)
Lecanoromycetes (#147547)
Triterpenes from the lichen genus Physcia,
Aust J Chem, 1982

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 5
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 573.63
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 8.19
Molar Refractivity 154.15

Admin

Created at
2nd Oct 2020
Updated at
2nd Oct 2020