Structure Database (LMSD)
Common Name
22-oxo-polypodine B
Systematic Name
2β,3β,5β,14α,20R,25-hexahydroxy-cholesta-7-en-6,22-dione
Synonyms
- 22-oxo-hydroxyecdysterone
LM ID
LMST01010573
Formula
Exact Mass
Calculate m/z
494.28797
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 22-oxo-polypodine B
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)
NHSMZBFIOJSEKV-KXJWQHQMSA-N
InChi (Click to copy)
InChI=1S/C27H42O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-19,28-29,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,23+,24+,25+,26+,27+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2(O)C(=O)C=C3[C@]([H])(CC[C@]4([C@@]3(O)CC[C@]4([H])[C@](O)(C)C(=O)CCC(O)(C)C)C)[C@]21C
References
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
4
Aromatic Rings
Rotatable Bonds
5
Van der Waals Molecular Volume
488.62
Topological Polar Surface Area
155.52
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
8
logP
2.90
Molar Refractivity
130.13
Admin
Created at
2nd Jun 2023
Updated at
5th Jun 2023