Structure Database (LMSD)

H H HO O O H H H
Common Name
Nebrosteroid J
Systematic Name
Methyl 3β-hydroxy-cholest-5,22E-dien-19-oate
Synonyms
LM ID
LMST01010337
Formula
Exact Mass
Calculate m/z
428.329045
Sum Composition
Status
Active

Main

Classification

String Representations

InChiKey (Click to copy)
IIRALSJEOPXXRV-KRWXFDRWSA-N
InChi (Click to copy)
InChI=1S/C28H44O3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(29)13-16-28(20,26(30)31-5)25(22)14-15-27(23,24)4/h6,8-9,18-19,21-25,29H,7,10-17H2,1-5H3/b8-6+/t19-,21+,22+,23-,24+,25+,27-,28-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C(=O)OC)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])/C=C/CC(C)C)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Nephthea (#2632405)
Anthozoa (#6101)
Marine natural products.,
Nat Prod Rep, 2011
Pubmed ID: 21152619

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 461.97
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.60
Molar Refractivity 125.81

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Updated at
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