Structure Database (LMSD)
Common Name
(24R)-11alpha,20,24-trihydroxyecdysone
Systematic Name
(22R,24R)-2β,3β,11α,14,20,22,24,25-octahydroxy-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01010177
Formula
Exact Mass
Calculate m/z
512.298535
Sum Composition
Status
Curated
3D model of (24R)-11alpha,20,24-trihydroxyecdysone
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
String Representations
InChiKey (Click to copy)
JZLJYAKQIWKLJN-GZOLVMJQSA-N
InChi (Click to copy)
InChI=1S/C27H44O9/c1-23(2,34)20(32)10-21(33)26(5,35)19-6-7-27(36)14-9-15(28)13-8-16(29)17(30)11-24(13,3)22(14)18(31)12-25(19,27)4/h9,13,16-22,29-36H,6-8,10-12H2,1-5H3/t13-,16+,17-,18+,19-,20+,21+,22+,24-,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])[C@H](O)C[C@@]1(C)[C@@]2(O)CC[C@@]1([C@](O)(C)[C@H](O)C[C@@H](O)C(O)(C)C)[H])=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
500.05
Topological Polar Surface Area
178.91
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
9
logP
2.09
Molar Refractivity
133.48
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Created at
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Updated at
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