Structure Database (LMSD)
Common Name
7alpha,24S-dihydroxycholest-4-en-3-one
Systematic Name
7α,24S-dihydroxy-4-cholesten-3-one
Synonyms
- 4-cholesten-7alpha,24S-diol-3-one
LM ID
LMST04030216
Formula
Exact Mass
Calculate m/z
416.329045
Sum Composition
Status
Curated
3D model of 7alpha,24S-dihydroxycholest-4-en-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
Reactions
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String Representations
InChiKey (Click to copy)
LFFHZNXDGBQZCO-GXKBHXPCSA-N
InChi (Click to copy)
InChI=1S/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1
SMILES (Click to copy)
[C@]12(C)CC[C@@]3([H])[C@@]([H])([C@H](O)CC4=CC(=O)CC[C@]34C)[C@]1([H])CC[C@]2([H])[C@H](C)CC[C@H](O)C(C)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
447.31
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
6.11
Molar Refractivity
121.86
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Created at
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Updated at
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