Structure Database (LMSD)
Common Name
Ecdysone
Systematic Name
2β,3β,14α,22R,25-pentahydroxy-5β-cholest-7-en-6-one
Synonyms
- (22R)-2beta,3beta,14alpha,22,25-pentahydroxy-5beta-cholest-7-en-6-one
- Ecdysone
LM ID
LMST01010210
Formula
Exact Mass
Calculate m/z
464.31379
Sum Composition
Status
Active
3D model of Ecdysone
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)
UPEZCKBFRMILAV-JMZLNJERSA-N
InChi (Click to copy)
InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1
SMILES (Click to copy)
C12=CC([C@]3([H])C[C@@H](O)[C@@H](O)C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2(O)CC[C@@]1([C@H](C)[C@H](O)CCC(O)(C)C)[H])=O
References
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
473.68
Topological Polar Surface Area
118.22
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
6
logP
4.17
Molar Refractivity
127.70
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Created at
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Updated at
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