Structure Database (LMSD)

Systematic Name
7α-Hydroxy-3β-[[3-[(4-aminobutyl)amino]propyl]amino]-5α-cholesta-25-ene-24-one
Synonyms
LM ID
LMST05050064
Status
Active
Exact Mass
Calculate m/z
543.476377
Formula


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)
YEKXNRKKBNWRAG-ZKOIBESGSA-N
InChi (Click to copy)
InChI=1S/C34H61N3O2/c1-23(2)30(38)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-31(32)39)37-20-8-19-36-18-7-6-17-35/h24-29,31-32,36-37,39H,1,6-22,35H2,2-5H3/t24-,25-,26+,27-,28+,29+,31-,32+,33+,34-/m1/s1
SMILES (Click to copy)
[C@]12([C@H](O)C[C@@]3([H])C[C@@H](NCCCNCCCCN)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=O)C(=C)C)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Squalus acanthias (#7797)
Chondrichthyes (#7777)
Aminosterols from the dogfish shark Squalus acanthias.,
J Nat Prod, 2000
Pubmed ID: 10843574

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 4
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 592.62
Topological Polar Surface Area 87.38
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 7.57
Molar Refractivity 165.38

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Created at
9th Nov 2021
Updated at
9th Nov 2021