Structure Database (LMSD)
Systematic Name
(22E,24R)-6α-methoxy-7α,15β-dihydroxyergosta-4,8(14),22-triene-3-one
Synonyms
LM ID
LMST01031183
Formula
Exact Mass
Calculate m/z
456.32396
Sum Composition
Status
Active
3D model of
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
String Representations
InChiKey (Click to copy)
GGRLGVSMJUADMI-RDLMCVQJSA-N
InChi (Click to copy)
InChI=1S/C29H44O4/c1-16(2)17(3)8-9-18(4)21-15-23(31)25-24-20(11-13-29(21,25)6)28(5)12-10-19(30)14-22(28)27(33-7)26(24)32/h8-9,14,16-18,20-21,23,26-27,31-32H,10-13,15H2,1-7H3/b9-8+/t17-,18+,20-,21+,23+,26-,27+,28+,29+/m0/s1
SMILES (Click to copy)
C1CC(=O)C=C2[C@@H](OC)[C@@H](O)C3=C4[C@H](O)C[C@]([H])([C@]([H])(C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
Rotatable Bonds
5
Van der Waals Molecular Volume
485.42
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
6.11
Molar Refractivity
133.05
Admin
Created at
17th Jun 2021
Updated at
17th Jun 2021