Structure Database (LMSD)
Common Name
6alpha-Hydroxycastasterone
Systematic Name
campestan-2α,3α,6α,22R,23R-pentol
Synonyms
LM ID
LMST01030128
Formula
Exact Mass
Calculate m/z
466.365825
Sum Composition
Status
Active
3D model of 6alpha-Hydroxycastasterone
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
String Representations
InChiKey (Click to copy)
CVXIEYXJQSRIAC-KLUYZAHOSA-N
InChi (Click to copy)
InChI=1S/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1
SMILES (Click to copy)
[C@]12(C[C@H](O)[C@@]3([H])C[C@H](O)[C@H](O)C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])[C@@H](O)[C@H](O)[C@@H](C)C(C)C)CC[C@@]21[H])[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
487.47
Topological Polar Surface Area
101.15
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
5
logP
5.03
Molar Refractivity
131.74
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Created at
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Updated at
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