Structure Database (LMSD)

Common Name
(24S)-isocalysterol
Systematic Name
(24S)-23,28-cyclostigmasta-5,23(28)-dien-3β-ol
Synonyms
LM ID
LMST01110005
Status
Active
Exact Mass
Calculate m/z
410.354865
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)
POTOXHDOALIWIW-ILNPWCGRSA-N
InChi (Click to copy)
InChI=1S/C29H46O/c1-17(2)27-19(4)23(27)15-18(3)24-9-10-25-22-8-7-20-16-21(30)11-13-28(20,5)26(22)12-14-29(24,25)6/h7,17-18,21-22,24-27,30H,8-16H2,1-6H3/t18-,21+,22+,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)CC5=C(C)[C@]5([H])C(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

References

Reference
H. Danielsson and J. Sjovall.
Sterols and bile acids.
Elsevier Science Publishers, Amsterdam 1985 pp. 447.

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 451.97
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.84
Molar Refractivity 126.52

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Created at
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Updated at
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