Structure Database (LMSD)
Systematic Name
2β,3β-Dihydroxy-5α-pregn-17(20)E-en-16-one
Synonyms
LM ID
LMST02030327
Formula
Exact Mass
Calculate m/z
332.235145
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
SNBODTQYFCSFKC-FASZDQAYSA-N
InChi (Click to copy)
InChI=1S/C21H32O3/c1-4-14-17(22)10-16-13-6-5-12-9-18(23)19(24)11-21(12,3)15(13)7-8-20(14,16)2/h4,12-13,15-16,18-19,23-24H,5-11H2,1-3H3/b14-4+/t12-,13+,15-,16-,18+,19-,20+,21-/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@]2([H])CC[C@@]3([H])[C@]4([H])CC(=O)/C(=C\C)/[C@@]4(C)CC[C@]3([H])[C@@]12C
References
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
4
Aromatic Rings
Rotatable Bonds
Van der Waals Molecular Volume
343.51
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
4.06
Molar Refractivity
94.29
Admin
Created at
9th Apr 2024
Updated at
9th Apr 2024