Structure Database (LMSD)
Common Name
25(26)-dehydroaplysterol
Systematic Name
24R,26-dimethylcholesta-5,25E-dien-3β-ol
Synonyms
- 26-methylcampesta-5,25E-dien-3beta-ol
3D model of 25(26)-dehydroaplysterol
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
Reference
H. Danielsson and J. Sjovall.
Sterols and bile acids.
Elsevier Science Publishers, Amsterdam 1985 pp. 447.
Sterols and bile acids.
Elsevier Science Publishers, Amsterdam 1985 pp. 447.
String Representations
InChiKey (Click to copy)
MMFZLVUIFVOBLE-NXCJKEPKSA-N
InChi (Click to copy)
InChI=1S/C29H48O/c1-7-19(2)20(3)8-9-21(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,20-21,23-27,30H,8-9,11-18H2,1-6H3/b19-7+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/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])CC[C@@H](C)/C(=C/C)/C)CC[C@@]21[H])[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
464.33
Topological Polar Surface Area
20.23
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
1
logP
8.23
Molar Refractivity
128.70
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Updated at
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