Structure Database (LMSD)
Common Name
Suberoretisteroid D
Systematic Name
(3S,7S,16S,20R,22R,24S)-16,24:20,24-diepoxycholest-5-ene-3,7,22,25-tetrol 22-acetate
Synonyms
- 22R-acetoxy-16beta,24:20,24-diepoxychol-est-5-ene-3beta,7alpha,25-triol
LM ID
LMST01010496
Formula
Exact Mass
Calculate m/z
504.308705
Sum Composition
Status
Active
3D model of Suberoretisteroid D
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)
PQPVNZKBIQOQRQ-STUKJVAWSA-N
InChi (Click to copy)
InChI=1S/C29H44O7/c1-15(30)34-22-14-29(25(2,3)33)35-21-13-19-23-18(8-10-27(19,5)24(21)28(22,6)36-29)26(4)9-7-17(31)11-16(26)12-20(23)32/h12,17-24,31-33H,7-11,13-14H2,1-6H3/t17-,18-,19-,20+,21-,22+,23+,24-,26-,27-,28-,29-/m0/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=C[C@@H](O)[C@@]3([H])[C@]4([H])C[C@@H]5O[C@@]6(C(O)(C)C)C[C@@H](OC(=O)C)[C@](C)(O6)[C@@H]5[C@@]4(C)CC[C@]3([H])[C@@]12C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
6
Aromatic Rings
Rotatable Bonds
3
Van der Waals Molecular Volume
492.35
Topological Polar Surface Area
109.59
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
7
logP
5.49
Molar Refractivity
135.12
Admin
Created at
8th Feb 2022
Updated at
8th Feb 2022