Structure Database (LMSD)

Common Name
17beta,21beta-epoxy-16alpha-ethoxyhopan-3beta-ol
Systematic Name
Synonyms
LM ID
LMPR0106190001
Status
Active
Exact Mass
Calculate m/z
486.407295
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

String Representations

InChiKey (Click to copy)
VXGFTFVZVXNHMW-YXSZZDAOSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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

References

Reference
Nat. Prod. Rep., 2000, 17, 463-482.

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Centaurea ptosimopappoides (#363446)
Magnoliopsida (#3398)
Triterpenoids.,
Nat Prod Rep, 2000
Pubmed ID: 11072894

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 6
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 514.37
Topological Polar Surface Area 41.99
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 8.83
Molar Refractivity 143.58

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Created at
-
Updated at
23rd Jul 2021