Structure Database (LMSD)

Common Name
Asterogenol
Systematic Name
5α-pregn-9(11)-en-3β,6α,20R-triol
Synonyms
LM ID
LMST02030211
Status
Active
Exact Mass
Calculate m/z
334.250795
Formula
Abbrev


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)
XCGDFVUIBHDDNK-JMGMBTOPSA-N
InChi (Click to copy)
InChI=1S/C21H34O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h7,12-16,18-19,22-24H,4-6,8-11H2,1-3H3/t12-,13+,14+,15-,16+,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3=CC[C@]4(C)[C@@]([H])([C@]([H])(O)C)CC[C@@]4([H])[C@]3([H])C[C@H](O)[C@@]2([H])C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Asterias forbesi (#7603)
Asteroidea (#7588)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 346.15
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 4.14
Molar Refractivity 95.81

Admin

Created at
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Updated at
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