Structure Database (LMSD)
Common Name
Cycloart-23-ene-3beta,25-diol methyl ether
Systematic Name
25-methoxycycloart-23E-en-3β-ol
Synonyms
LM ID
LMST01100033
Formula
Exact Mass
Calculate m/z
456.39673
Sum Composition
Status
Active
3D model of Cycloart-23-ene-3beta,25-diol methyl ether
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)
IAGDVCDPQLXACO-OFRUULKSSA-N
InChi (Click to copy)
InChI=1S/C31H52O2/c1-21(10-9-15-26(2,3)33-8)22-13-16-29(7)24-12-11-23-27(4,5)25(32)14-17-30(23)20-31(24,30)19-18-28(22,29)6/h9,15,21-25,32H,10-14,16-20H2,1-8H3/b15-9+/t21-,22-,23+,24+,25+,28-,29+,30-,31+/m1/s1
SMILES (Click to copy)
C1C[C@@]23C[C@]42CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3([H])[C@]2(C)CC[C@]([H])([C@@](C)([H])C/C=C/C(OC)(C)C)[C@@]12C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Galaxaura
(#2645085)
Florideophyceae
(#2806)
Cycloartanes from the red alga Galaxaura sp.,
J Asian Nat Prod Res, 2005
J Asian Nat Prod Res, 2005
Pubmed ID:
15621603
Other Databases
PubChem CID
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
8.37
Molar Refractivity
137.92
Admin
Created at
18th Jul 2021
Updated at
18th Jul 2021