Structure Database (LMSD)
Common Name
28-epi-Sengosterone
Systematic Name
(22R,24S,25S,28S)-2β,3β 5β,14,20,22-hexahydroxy-26,28-epoxy-stigmast-7-ene-6,26-dione
Synonyms
LM ID
LMST01040292
Formula
Exact Mass
Calculate m/z
536.298535
Sum Composition
Status
Curated
3D model of 28-epi-Sengosterone
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
Cyathula capitata
(#2152776)
Magnoliopsida
(#3398)
Structure of sengosterone, a novel C29 insect-moulting substance from cyathula capitata:,
Tetrahedron Letts, 1969
Tetrahedron Letts, 1969
String Representations
InChiKey (Click to copy)
YQCOGGGDJXBMBU-ZHDQNANASA-N
InChi (Click to copy)
InChI=1S/C29H44O9/c1-14-16(15(2)38-24(14)34)10-22(32)27(5,35)21-7-9-28(36)18-11-23(33)29(37)13-20(31)19(30)12-26(29,4)17(18)6-8-25(21,28)3/h11,14-17,19-22,30-32,35-37H,6-10,12-13H2,1-5H3/t14-,15-,16-,17-,19-,20+,21-,22+,25+,26+,27+,28+,29+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2(O)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
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
38
Rings
5
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
519.65
Topological Polar Surface Area
166.82
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
9
logP
3.01
Molar Refractivity
138.94
Admin
Created at
20th Dec 2023
Updated at
20th Dec 2023