Structure Database (LMSD)
Common Name
Klyflaccisteroid K
Systematic Name
5α,8α-epidioxy3β-9,11-secogorgost-6-en-9-one
Synonyms
LM ID
LMST01060041
Formula
Exact Mass
Calculate m/z
488.350175
Sum Composition
Status
Active
3D model of Klyflaccisteroid K
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)
PYCSWFKPEPDESO-WXQDRBBESA-N
InChi (Click to copy)
InChI=1S/C30H48O5/c1-18(2)20(4)27(6)17-23(27)19(3)22-8-9-24(26(22,5)14-15-31)30-13-12-29(34-35-30)16-21(32)10-11-28(29,7)25(30)33/h12-13,18-24,31-32H,8-11,14-17H2,1-7H3/t19-,20+,21-,22+,23+,24+,26+,27+,28+,29+,30-/m0/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@]23OO[C@]([C@]4([H])CC[C@]([H])([C@H](C)[C@H]5C[C@]5(C)[C@H](C)C(C)C)[C@@]4(C)CCO)(C=C2)C(=O)[C@@]13C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Klyxum flaccidum
(#1382569)
Anthozoa
(#6101)
Klyflaccisteroids K-M, bioactive steroidal derivatives from a soft coral Klyxum flaccidum.,
Bioorg Med Chem Lett, 2017
Bioorg Med Chem Lett, 2017
Pubmed ID:
28159416
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
6
Aromatic Rings
Rotatable Bonds
7
Van der Waals Molecular Volume
500.63
Topological Polar Surface Area
80.13
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
6.63
Molar Refractivity
137.17
Admin
Created at
25th Oct 2021
Updated at
25th Oct 2021