Structure Database (LMSD)

Systematic Name
4α-Methyl-5α-cholest-22E-en-3β,8β-diol
Synonyms
LM ID
LMST01031247
Formula
Exact Mass
Calculate m/z
430.38108
Sum Composition
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Litophyton (#2641924)
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

String Representations

InChiKey (Click to copy)
HFFKALPFKFKTNP-KZFGKNHUSA-N
InChi (Click to copy)
InChI=1S/C29H50O2/c1-18(2)19(3)8-9-20(4)22-10-11-25-27(22,6)16-14-26-28(7)15-13-24(30)21(5)23(28)12-17-29(25,26)31/h8-9,18-26,30-31H,10-17H2,1-7H3/b9-8+/t19-,20+,21-,22+,23-,24-,25+,26+,27+,28-,29+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@H](C)C(C)C)CC[C@@]4([H])[C@]3(O)CC[C@@]2([H])[C@H](C)[C@@H](O)C1

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 475.76
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.42
Molar Refractivity 130.56

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Created at
7th Feb 2022
Updated at
7th Feb 2022