Structure Database (LMSD)

Systematic Name
23-demethyl-4α-methyl-5α-gorgostan-3β-ol
Synonyms
LM ID
LMST01060013
Status
Active
Exact Mass
Calculate m/z
428.401815
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)
VIFDEEMUSKCPJQ-WIQPDEQSSA-N
InChi (Click to copy)
InChI=1S/C30H52O/c1-17(2)18(3)22-16-23(22)19(4)24-10-11-26-21-8-9-25-20(5)28(31)13-15-30(25,7)27(21)12-14-29(24,26)6/h17-28,31H,8-16H2,1-7H3/t18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28+,29-,30+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)[C@H]5C[C@@H]5[C@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])[C@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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Phallusia nigra (#569429)
Ascidiacea (#7713)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 474.55
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.10
Molar Refractivity 131.05

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Updated at
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