Structure Database (LMSD)
Common Name
Calonysterone
Systematic Name
2β,3β,6,20R,22R,25-hexahydroxycholesta-5,8(9),14-trien-7-one
Synonyms
LM ID
LMST01010469
Formula
Exact Mass
Calculate m/z
476.277405
Sum Composition
Status
Curated
3D model of Calonysterone
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
Ipomoea
(#4119)
Magnoliopsida
(#3398)
Structure of calonysterone, an unusually modified phytoecdysone,
J. Chem. Soc., Chem. Commun, 1973
J. Chem. Soc., Chem. Commun, 1973
DOI:
10.1039/C39730000737
String Representations
InChiKey (Click to copy)
XAKKXZNYERXAIY-HTYOSDJUSA-N
InChi (Click to copy)
InChI=1S/C27H40O7/c1-24(2,33)10-9-20(30)27(5,34)19-7-6-14-21-15(8-11-25(14,19)3)26(4)13-18(29)17(28)12-16(26)22(31)23(21)32/h6,17-20,28-31,33-34H,7-13H2,1-5H3/t17-,18+,19+,20-,25+,26-,27-/m1/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)CC2=C(O)C(=O)C3=C(CC[C@]4(C3=CC[C@]4([H])[C@](O)(C)[C@H](O)CCC(O)(C)C)C)[C@]21C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
4
Aromatic Rings
Rotatable Bonds
5
Van der Waals Molecular Volume
477.19
Topological Polar Surface Area
138.45
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
7
logP
4.04
Molar Refractivity
129.30
Admin
Created at
21st Jun 2021
Updated at
5th May 2023