Structure Database (LMSD)
Common Name
11-Hydroxyprogesterone 11-glucuronide
Systematic Name
Synonyms
LM ID
LMST05010031
Formula
Exact Mass
Calculate m/z
506.251585
Sum Composition
Status
Active
3D model of 11-Hydroxyprogesterone 11-glucuronide
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)
WVTMNZAPPOMZST-UCMXSJKRSA-N
InChi (Click to copy)
InChI=1S/C27H38O9/c1-12(28)16-6-7-17-15-5-4-13-10-14(29)8-9-26(13,2)19(15)18(11-27(16,17)3)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h10,15-23,25,30-32H,4-9,11H2,1-3H3,(H,33,34)/t15?,16-,17?,18?,19?,20+,21+,22-,23+,25-,26+,27-/m1/s1
SMILES (Click to copy)
C12CCC3=CC(=O)CC[C@]3(C)C1C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O1)C[C@]1(C)[C@@H](C(=O)C)CCC21
References
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
5
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
482.41
Topological Polar Surface Area
152.66
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
9
logP
3.33
Molar Refractivity
128.53
Admin
Created at
-
Updated at
23rd Nov 2021