Structure Database (LMSD)

Systematic Name
23-demethyl-4α-methyl-5α-gorgostan-3β-ol
Synonyms
LM ID
LMST01060013
Formula
Exact Mass
Calculate m/z
428.401815
Sum Composition
Status
Curated

Classification

References

Taxonomy Information

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

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

Other Databases

CHEBI ID
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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