Structure Database (LMSD)

Common Name
Calysterol
Systematic Name
23,28-cyclostigmasta-5,23(24)-dien-3β-ol
Synonyms
LM ID
LMST01110001
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)
CPOLWWXFYSOOCH-YKCJVXPMSA-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/h7,17-19,21-22,24-26,30H,8-16H2,1-6H3/t18-,19-,21+,22+,24-,25+,26+,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@@]([H])(C)C=5C(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

References

Reference
Calysterol: A C29 cyclopropene-containing marine sterol from the sponge Calyx nicaensis
Tetrahedron 1975
DOI: 10.1016/0040-4020(75)85092-7

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Calyx nicaeensis (#2025859)
Demospongiae (#6042)
Calysterol: A C29 cyclopropene-containing marine sterol from the sponge Calyx nicaensis,
Tetrahedron, 1975

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
-
Updated at
7th Feb 2021