Structure Database (LMSD)

Common Name
Petrostanol
Systematic Name
(25R)-24R,26R-dimethyl-26,27-cyclo-5α-cholestan-3β-ol
Synonyms
LM ID
LMST01110010
Status
Active
Exact Mass
Calculate m/z
414.386165
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
DSCWSZBNGFQSCJ-RNFVLPFXSA-N
InChi (Click to copy)
InChI=1S/C29H50O/c1-18(24-16-20(24)3)6-7-19(2)25-10-11-26-23-9-8-21-17-22(30)12-14-28(21,4)27(23)13-15-29(25,26)5/h18-27,30H,6-17H2,1-5H3/t18-,19-,20-,21+,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@H]([C@@H]5C[C@H]5C)C)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O)C1

References

Reference
Marine Sterols
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 457.25
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.00
Molar Refractivity 126.57

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Created at
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Updated at
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