Structure Database (LMSD)
Systematic Name
3β-hydroxy-26,27-bisnorcholest-5-en-24-one
Synonyms
LM ID
LMST01010487
Formula
Exact Mass
Calculate m/z
372.30283
Sum Composition
Status
Active
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Pseudoceratina purpurea
(#1162763)
Demospongiae
(#6042)
Minor and trace sterols in marine invertebrates V. Isolation, structure elucidation and synthesis of 3beta-hydroxy-26,27-bisnorcholest-5-en-24-one from the sponge Psammaplysilla purpurea.,
Steroids, 1978
Steroids, 1978
Pubmed ID:
694970
String Representations
InChiKey (Click to copy)
BWZMDPHOOVIMHX-OUWYMICPSA-N
InChi (Click to copy)
InChI=1S/C25H40O2/c1-16(5-6-17(2)26)21-9-10-22-20-8-7-18-15-19(27)11-13-24(18,3)23(20)12-14-25(21,22)4/h7,16,19-23,27H,5-6,8-15H2,1-4H3/t16-,19+,20+,21-,22+,23+,24+,25-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=O)C)CC[C@@]21[H])[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
4
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
403.92
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
6.22
Molar Refractivity
110.79
Admin
Created at
13th Jan 2022
Updated at
13th Jan 2022