Structure Database (LMSD)
Common Name
Klyflaccisteroid A
Systematic Name
23R-Methyl-ergosta-5,20(21)-diene-3β,17α-diol
Synonyms
LM ID
LMST01031223
Formula
Exact Mass
Calculate m/z
428.36543
Sum Composition
Status
Active
3D model of Klyflaccisteroid A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Klyxum flaccidum
(#1382569)
Anthozoa
(#6101)
New bioactive steroids from the soft coral Klyxum flaccidum,
RSC Advances, 2015
RSC Advances, 2015
DOI:
10.1039/C4RA13977A
String Representations
InChiKey (Click to copy)
PBQVTPLZCQBCFN-STJZTYAPSA-N
InChi (Click to copy)
InChI=1S/C29H48O2/c1-18(2)21(5)19(3)16-20(4)29(31)15-12-26-24-9-8-22-17-23(30)10-13-27(22,6)25(24)11-14-28(26,29)7/h8,18-19,21,23-26,30-31H,4,9-17H2,1-3,5-7H3/t19-,21-,23+,24-,25+,26+,27+,28+,29+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=C)C[C@@H](C)[C@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
Rotatable Bonds
5
Van der Waals Molecular Volume
473.12
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
7.49
Molar Refractivity
130.61
Admin
Created at
25th Oct 2021
Updated at
25th Oct 2021