Structure Database (LMSD)
Common Name
Suberoretisteroid C
Systematic Name
(3S,16S,20R,22R,24S)-16,24:20,24-diepoxycholest-5-ene-3,22,25-triol 3,22-diacetate
Synonyms
- 3beta,22R-diacetoxy-16beta,24:20,24-diepoxychol-est-5-ene-3beta-ol
LM ID
LMST01010495
Formula
Exact Mass
Calculate m/z
530.324355
Sum Composition
Status
Active
3D model of Suberoretisteroid C
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)
LNXLZWZCLFUMSD-CDVGMKTNSA-N
InChi (Click to copy)
InChI=1S/C31H46O7/c1-17(32)35-20-10-12-28(5)19(14-20)8-9-21-22(28)11-13-29(6)23(21)15-24-26(29)30(7)25(36-18(2)33)16-31(37-24,38-30)27(3,4)34/h8,20-26,34H,9-16H2,1-7H3/t20-,21+,22-,23-,24-,25+,26-,28-,29-,30-,31-/m0/s1
SMILES (Click to copy)
C1C[C@H](OC(=O)C)CC2=CC[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
38
Rings
6
Aromatic Rings
Rotatable Bonds
5
Van der Waals Molecular Volume
524.31
Topological Polar Surface Area
95.43
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
7
logP
6.80
Molar Refractivity
142.76
Admin
Created at
8th Feb 2022
Updated at
8th Feb 2022