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
Main
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]
References
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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