Structure Database (LMSD)

Systematic Name
5α,6α-epoxy-23-demethylgorgost-8-ene-3β,7α-diol
Synonyms
LM ID
LMST01060047
Status
Active
Exact Mass
Calculate m/z
442.344695
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)
RYFQZHYAHJJUID-HVNPHGSJSA-N
InChi (Click to copy)
InChI=1S/C29H46O3/c1-15(2)16(3)19-13-20(19)17(4)21-7-8-22-24-23(10-11-27(21,22)5)28(6)12-9-18(30)14-29(28)26(32-29)25(24)31/h15-22,25-26,30-31H,7-14H2,1-6H3/t16-,17-,18+,19-,20-,21-,22+,25+,26+,27-,28-,29+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3CC[C@]4(C)[C@@]([H])([C@H](C)[C@H]5C[C@@H]5[C@H](C)C(C)C)CC[C@@]4([H])C=3[C@H](O)[C@@H]3O[C@@]32C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pinnigorgia (#308461)
Anthozoa (#6101)
Structural diversity of bioactive steroid compounds isolated from soft corals in the period 2015-2020.,
J Steroid Biochem Mol Biol, 2022
Pubmed ID: 35031429

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 6
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 459.83
Topological Polar Surface Area 52.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.88
Molar Refractivity 128.97

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Created at
14th Feb 2022
Updated at
14th Feb 2022