Structure Database (LMSD)
Systematic Name
3β,5α,9α-trihydroxycholest-7-en-6-one
Synonyms
LM ID
LMST01010258
Formula
Exact Mass
Calculate m/z
432.32396
Sum Composition
Status
Active
3D model of
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
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Oxysterols from free radical chain oxidation of 7-dehydrocholesterol: product and mechanistic studies.,
J Am Chem Soc, 2010
J Am Chem Soc, 2010
Pubmed ID:
20121089
DOI:
10.1021/ja9080265
String Representations
InChiKey (Click to copy)
ZCLQYYLSPFQSHW-CFENXJPASA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h15,17-21,28,30-31H,6-14,16H2,1-5H3/t18-,19+,20-,21+,24-,25-,26-,27+/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@](C(=O)C=C3[C@]2(O)CC[C@@]2(C)[C@@]3([H])CC[C@]2([H])[C@@]([H])(CCCC(C)C)C)(O)C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
456.10
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
5.66
Molar Refractivity
123.90
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Updated at
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