Structure Database (LMSD)
Common Name
Acaulesterone
Systematic Name
2β,3β,11α,20β,22α,24,28-heptahydroxy-6-oxo-stigmast-7-en-25,29-lactone
Synonyms
LM ID
LMST01040272
Formula
Exact Mass
Calculate m/z
568.288365
Sum Composition
Status
Curated
3D model of Acaulesterone
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
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Leuzea acaulis
(#2741397)
Magnoliopsida
(#3398)
Ecdysteroids from the underground parts of Rhaponticum acaule (L.) DC.,
Phytochemistry, 2020
Phytochemistry, 2020
Pubmed ID:
33049649
String Representations
InChiKey (Click to copy)
FHHPAOMWMLUKQV-OMGVEKSDSA-N
InChi (Click to copy)
InChI=1S/C29H44O11/c1-24(2)29(39,22(35)23(36)40-24)12-20(34)27(5,37)19-6-7-28(38)14-9-15(30)13-8-16(31)17(32)10-25(13,3)21(14)18(33)11-26(19,28)4/h9,13,16-22,31-35,37-39H,6-8,10-12H2,1-5H3/t13-,16+,17-,18+,19-,20+,21+,22?,25-,26+,27+,28+,29?/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@]4(O)CC[C@]([H])([C@](O)(C)[C@H](O)CC5(O)C(C)(C)OC(=O)C5O)[C@@]4(C)C[C@@H](O)[C@]3([H])[C@@]12C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
40
Rings
5
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
537.23
Topological Polar Surface Area
207.28
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
11
logP
1.67
Molar Refractivity
142.81
Admin
Created at
30th Mar 2021
Updated at
8th Oct 2024