Structure Database (LMSD)

Common Name
7alpha-methoxy-Gorgosterol
Systematic Name
7α-methoxy-gorgost-5-en-3β-ol
Synonyms
LM ID
LMST01060045
Status
Active
Exact Mass
Calculate m/z
456.39673
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)
GGVNEWNFYQWWAS-JKTVUQFZSA-N
InChi (Click to copy)
InChI=1S/C31H52O2/c1-18(2)20(4)31(7)17-26(31)19(3)23-9-10-24-28-25(12-14-30(23,24)6)29(5)13-11-22(32)15-21(29)16-27(28)33-8/h16,18-20,22-28,32H,9-15,17H2,1-8H3/t19-,20+,22-,23+,24-,25-,26+,27+,28-,29-,30+,31+/m0/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@]5(C)[C@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])[C@H](OC)C=C2C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sinularia conferta (#668401)
Anthozoa (#6101)
Cytotoxic Steroids from the Vietnamese Soft Coral Sinularia conferta.,
Chem Pharm Bull (Tokyo), 2017
Pubmed ID: 28077809

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 498.00
Topological Polar Surface Area 29.46
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.08
Molar Refractivity 137.78

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Created at
7th Feb 2022
Updated at
7th Feb 2022