Structure Database (LMSD)
Common Name
Isoxestospongesterol
Systematic Name
24,24,26,27-tetramethylcholesta-5,25E-dien-3β-ol
Synonyms
3D model of Isoxestospongesterol
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
Petrosia durissima
(#2737399)
Demospongiae
(#6042)
Minor and trace sterols in marine invertebrates. 23. Xestospongesterol and isoxestospongesterol - first examples of quadruple biomethylation of the sterol side chain,
J. Am. Chem Soc, 1981
J. Am. Chem Soc, 1981
DOI:
10.1021/ja00402a075
String Representations
InChiKey (Click to copy)
FCNPAHAMCOHEQW-QEHLDDBUSA-N
InChi (Click to copy)
InChI=1S/C31H52O/c1-8-22(9-2)29(4,5)17-14-21(3)26-12-13-27-25-11-10-23-20-24(32)15-18-30(23,6)28(25)16-19-31(26,27)7/h8,10,21,24-28,32H,9,11-20H2,1-7H3/b22-8+/t21-,24+,25+,26-,27+,28+,30+,31-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(C)(C)/C(=C/C)/CC)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
498.93
Topological Polar Surface Area
20.23
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
1
logP
9.01
Molar Refractivity
137.94
Admin
Created at
-
Updated at
4th Mar 2021