Structure Database (LMSD)
Common Name
2-deoxy-20-hydroxy-5alpha-ecdysone 3-acetate
Systematic Name
(22R)-14,20,22,25-tetrahydroxy-6-oxo-5α-cholest-7-en-3β-yl acetate
Synonyms
LM ID
LMST01010191
Formula
Exact Mass
Calculate m/z
506.324355
Sum Composition
Status
Curated
3D model of 2-deoxy-20-hydroxy-5alpha-ecdysone 3-acetate
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)
JYZWBQULDMOHQE-ZPQFWNFQSA-N
InChi (Click to copy)
InChI=1S/C29H46O7/c1-17(30)36-18-7-12-26(4)19-8-13-27(5)23(28(6,34)24(32)10-11-25(2,3)33)9-14-29(27,35)20(19)16-22(31)21(26)15-18/h16,18-19,21,23-24,32-35H,7-15H2,1-6H3/t18-,19-,21+,23-,24+,26+,27+,28+,29+/m0/s1
SMILES (Click to copy)
[C@]12([C@@]3([H])CC[C@]4(C)[C@@]([H])([C@](C)([C@H](O)CCC(O)(C)C)O)CC[C@@]4(O)C3=CC(=O)[C@@]1([H])C[C@@H](OC(=O)C)CC2)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
4
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
514.43
Topological Polar Surface Area
124.29
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
7
logP
4.89
Molar Refractivity
137.32
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Created at
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Updated at
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