Structure Database (LMSD)
Common Name
Aervecdysteroid A
Systematic Name
2β,3β,14α,22S-tetrahydroxy-24R-methyl-20,25-epoxy-5β-cholesta-7-en-6-one
Synonyms
LM ID
LMST01010543
Formula
Exact Mass
Calculate m/z
476.31379
Sum Composition
Status
Active
3D model of Aervecdysteroid 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
String Representations
InChiKey (Click to copy)
NDYZFUAVUBZOEK-TYNMLRKQSA-N
InChi (Click to copy)
InChI=1S/C28H44O6/c1-15-11-23(32)27(6,34-24(15,2)3)22-8-10-28(33)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-33H,7-11,13-14H2,1-6H3/t15-,16+,18+,20-,21+,22+,23+,25-,26-,27-,28-/m1/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@@](CC[C@]4([C@@]3(O)CC[C@]4([H])[C@]3(OC(C)(C)[C@H](C)C[C@@H]3O)C)C)([H])[C@]21C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
5
Aromatic Rings
Rotatable Bonds
1
Van der Waals Molecular Volume
478.62
Topological Polar Surface Area
109.29
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
4.86
Molar Refractivity
130.87
Admin
Created at
10th May 2023
Updated at
10th May 2023