Structure Database (LMSD)
Common Name
5alpha-Cyprinol sulfate
Systematic Name
3α,7α,12α,26,27-pentahydroxy-5α-cholestane 26-sulfate
Synonyms
LM ID
LMST05020068
Formula
Exact Mass
Calculate m/z
532.306992
Sum Composition
Status
Active
3D model of 5alpha-Cyprinol sulfate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
KAOLEMQCYWHOJQ-QUAUAEOJSA-N
InChi (Click to copy)
InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16-,17?,18-,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
[C@@]12([H])[C@H](O)C[C@@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@]([H])(CC[C@@]21[H])[C@H](C)CCCC(CO)COS(O)(=O)=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
4
Aromatic Rings
Rotatable Bonds
9
Van der Waals Molecular Volume
515.05
Topological Polar Surface Area
144.52
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
8
logP
5.86
Molar Refractivity
137.52
Admin
Created at
16th Sep 2024
Updated at
16th Sep 2024