Structure Database (LMSD)
Common Name
cyasterone
Systematic Name
(22R,24S,25S,28R)-2β,3β,14,20,22-pentahydroxy-26,28-epoxy-5β-stigmast-7-ene-6,26-dione
Synonyms
- Cyasteron
- Cyasterone
LM ID
LMST01040153
Formula
Exact Mass
Calculate m/z
520.30362
Sum Composition
Status
Active
3D model of cyasterone
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)
NEFYSBQJYCICOG-YSEUJXISSA-N
InChi (Click to copy)
InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@](O)(C)[C@H](O)C[C@]2([H])[C@H](OC(=O)[C@H]2C)C)CC[C@]13O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Cyathula capitata
(#2152776)
Magnoliopsida
(#3398)
Cyasterone, an insect metamorphosing substance from cyathula capitata: structure,
Tetrahedron, 1968
Tetrahedron, 1968
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
37
Rings
5
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
510.86
Topological Polar Surface Area
146.59
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
8
logP
3.61
Molar Refractivity
136.97
Admin
Created at
-
Updated at
-