Structure Database (LMSD)
Systematic Name
7β-acetoxy-gorgostan-3β,5α,6β-triol
Synonyms
LM ID
LMST01060011
Formula
Exact Mass
Calculate m/z
518.397125
Sum Composition
Status
Active
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
KSWPGBOZNQWLFD-AXTSUWAQSA-N
InChi (Click to copy)
InChI=1S/C32H54O5/c1-17(2)19(4)30(7)16-25(30)18(3)22-9-10-23-26-24(12-13-29(22,23)6)31(8)14-11-21(34)15-32(31,36)28(35)27(26)37-20(5)33/h17-19,21-28,34-36H,9-16H2,1-8H3/t18-,19+,21-,22+,23-,24-,25+,26-,27+,28+,29+,30+,31+,32-/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)=O)[C@@H](O)[C@@]2(O)C[C@@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Xenia sp.
(#86540)
Anthozoa
(#6101)
Marine Sterols,
Nat Prod Rep, 1991
Nat Prod Rep, 1991
DOI:
10.1039/NP9910800465
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
37
Rings
5
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
541.67
Topological Polar Surface Area
86.99
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
6.73
Molar Refractivity
146.44
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Updated at
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