Structure Database (LMSD)
Common Name
24R,25,30-trihydroxy-9,19-cycloartane-3-one
Systematic Name
24R,25,30-trihydroxy-9β,19-cyclo-lanostane-3-one
Synonyms
LM ID
LMST01100032
Formula
Exact Mass
Calculate m/z
474.37091
Sum Composition
Status
Active
3D model of 24R,25,30-trihydroxy-9,19-cycloartane-3-one
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)
HDFWNFMKVWBHTE-GCRPKYGSSA-N
InChi (Click to copy)
InChI=1S/C30H50O4/c1-19(7-10-24(33)26(4,5)34)20-11-13-30(18-31)22-9-8-21-25(2,3)23(32)12-14-28(21)17-29(22,28)16-15-27(20,30)6/h19-22,24,31,33-34H,7-18H2,1-6H3/t19-,20-,21+,22-,24-,27-,28-,29+,30-/m1/s1
SMILES (Click to copy)
C1C[C@@]23C[C@]42CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3([H])[C@]2(CO)CC[C@]([H])([C@@](C)([H])CC[C@@H](O)C(O)(C)C)[C@@]12C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
5
Aromatic Rings
Rotatable Bonds
6
Van der Waals Molecular Volume
498.28
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
6.37
Molar Refractivity
135.52
Admin
Created at
10th Jun 2021
Updated at
10th Jun 2021