Structure Database (LMSD)

Common Name
Petrostanol
Systematic Name
(25R)-24R,26R-dimethyl-26,27-cyclo-5α-cholestan-3β-ol
Synonyms
LM ID
LMST01110010
Formula
C29H50O
Exact Mass
Calculate m/z
414.386165
Sum Composition
ST 29:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Calysterols and cyclopropyl sidechain derivatives [ST0111]

References

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

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

Other Databases

CHEBI ID
173048
PubChem CID
52931487

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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