Structure Database (LMSD)
Common Name
(25R)-11alpha,20,26-trihydroxyecdysone
Systematic Name
(22R,25R)-2β,3β,11α,14,20,22,25,26-octahydroxy-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01010178
Formula
Exact Mass
Calculate m/z
512.298535
Sum Composition
Status
Active
3D model of (25R)-11alpha,20,26-trihydroxyecdysone
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)
KLDBEDBIBHZKCM-VNFJJEEASA-N
InChi (Click to copy)
InChI=1S/C27H44O9/c1-23(34,13-28)7-6-21(33)26(4,35)20-5-8-27(36)15-10-16(29)14-9-17(30)18(31)11-24(14,2)22(15)19(32)12-25(20,27)3/h10,14,17-22,28,30-36H,5-9,11-13H2,1-4H3/t14-,17+,18-,19+,20-,21+,22+,23+,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)CC[C@@](O)(CO)C)[H])=O
References
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
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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