Structure Database (LMSD)
Common Name
25-Hydroxyvitamin D3-bromoacetate
Systematic Name
(5Z,7E)-(3S)-3-(2-bromo-acetoxy)-9,10-seco-5,7,10(19)-cholestatrien-25-ol
Synonyms
LM ID
LMST03020612
Formula
C29H45O3Br
Exact Mass
Calculate m/z
520.255206
Status
Active
3D model of 25-Hydroxyvitamin D3-bromoacetate
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)
CQUVVXAVZUUZDH-TVIDHFRVSA-N
InChi (Click to copy)
InChI=1S/C29H45BrO3/c1-20-10-13-24(33-27(31)19-30)18-23(20)12-11-22-9-7-17-29(5)25(14-15-26(22)29)21(2)8-6-16-28(3,4)32/h11-12,21,24-26,32H,1,6-10,13-19H2,2-5H3/b22-11+,23-12-/t21-,24+,25-,26+,29-/m1/s1
SMILES (Click to copy)
C1(=C/C=C2\C(=C)CC[C@H](OC(=O)CBr)C\2)/CCC[C@]2(C)[C@@]([H])([C@]([H])(C)CCCC(O)(C)C)CC[C@@]/12[H]
References
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
3
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
508.27
Topological Polar Surface Area
46.53
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
8.54
Molar Refractivity
141.83
Admin
Created at
-
Updated at
31st May 2022