Structure Database (LMSD)
Common Name
Theonellasterol C
Systematic Name
4-methylene-15-oxo-5α-poriferast-8(9)-en-3β-ol
Synonyms
- 3beta-hydroxy-4-methylene-24S-ethylcholest-8(9)-en-15-one
LM ID
LMST01040183
Formula
Exact Mass
Calculate m/z
440.36543
Sum Composition
Status
Curated
3D model of Theonellasterol C
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
String Representations
InChiKey (Click to copy)
SRPXWUUCXMMCIM-OURBDJLXSA-N
InChi (Click to copy)
InChI=1S/C30H48O2/c1-8-21(18(2)3)10-9-19(4)25-17-27(32)28-22-11-12-23-20(5)26(31)14-16-29(23,6)24(22)13-15-30(25,28)7/h18-19,21,23,25-26,28,31H,5,8-17H2,1-4,6-7H3/t19-,21+,23+,25-,26+,28-,29+,30-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@H](CC)C(C)C)CC(=O)[C@@]4([H])C=3CC[C@@]2([H])C(=C)[C@@H](O)C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
487.78
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
7.80
Molar Refractivity
133.71
Admin
Created at
-
Updated at
-