Structure Database (LMSD)
Common Name
Rhapocasterone A
Systematic Name
Stigmast-7-en-29-al,2β,3β,11α,20α,22R,28R-hexahydroxy-6-oxo, cyclic 22,29-hemiacetal
Synonyms
LM ID
LMST01040274
Formula
Exact Mass
Calculate m/z
536.298535
Sum Composition
Status
Active
3D model of Rhapocasterone A
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)
OCWFUZDLPYVGLK-XINHGEHYSA-N
InChi (Click to copy)
InChI=1S/C29H44O9/c1-13(2)14-8-22(38-25(35)24(14)34)28(5,36)21-6-7-29(37)16-10-17(30)15-9-18(31)19(32)11-26(15,3)23(16)20(33)12-27(21,29)4/h10,15,18-25,31-37H,6-9,11-12H2,1-5H3/t15-,18+,19-,20+,21-,22+,23+,24+,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]5O[C@H](O)[C@H](O)/C(=C(\C)/C)/C5)[C@@]4(C)C[C@@H](O)[C@]3([H])[C@@]12C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
38
Rings
5
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
519.65
Topological Polar Surface Area
169.98
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
9
logP
3.01
Molar Refractivity
140.43
Admin
Created at
31st Mar 2021
Updated at
8th Oct 2024