Structure Database (LMSD)
Common Name
Abutasterone
Systematic Name
2β,3β,14α,20,22R,24S,25-heptahydroxy-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01010531
Formula
Exact Mass
Calculate m/z
496.30362
Sum Composition
Status
Active
3D model of Abutasterone
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)
NXKBQUXBPMOHPK-MLXSIWSOSA-N
InChi (Click to copy)
InChI=1S/C27H44O8/c1-23(2,33)21(31)12-22(32)26(5,34)20-7-9-27(35)15-10-17(28)16-11-18(29)19(30)13-24(16,3)14(15)6-8-25(20,27)4/h10,14,16,18-22,29-35H,6-9,11-13H2,1-5H3/t14-,16-,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])CC[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
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Abuta
(#2635456)
Magnoliopsida
(#3398)
Abutasterone, an ecdysone from abuta velutina,
Phytochemistry, 1983
Phytochemistry, 1983
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
4
Aromatic Rings
Rotatable Bonds
5
Van der Waals Molecular Volume
491.26
Topological Polar Surface Area
158.68
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
8
logP
2.83
Molar Refractivity
131.58
Admin
Created at
5th May 2023
Updated at
5th May 2023