Structure Database (LMSD)
Systematic Name
(25R)-12α-hydroxy-24R,26R-dimethyl-26,27-cyclo-cholest-4-en-3,6-dione
Synonyms
LM ID
LMST01100012
Formula
Exact Mass
Calculate m/z
456.32396
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
Reference
Marine natural products
John W. Blunt, Brent R. Copp, Murray H. G. Munro,
Peter T. Northcote and Michele R. Prinsep
Nat. Prod. Rep., 2011, 28, 196-268
John W. Blunt, Brent R. Copp, Murray H. G. Munro,
Peter T. Northcote and Michele R. Prinsep
Nat. Prod. Rep., 2011, 28, 196-268
String Representations
InChiKey (Click to copy)
CCQDDFQSXHNPBD-DZNVSCBGSA-N
InChi (Click to copy)
InChI=1S/C29H44O4/c1-15(19-10-17(19)3)6-7-16(2)27-25(32)13-22-20-12-24(31)23-11-18(30)8-9-28(23,4)21(20)14-26(33)29(22,27)5/h11,15-17,19-22,25-27,32-33H,6-10,12-14H2,1-5H3/t15-,16-,17-,19+,20-,21+,22+,25-,26+,27+,28-,29-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@@H](C)[C@@H]5C[C@H]5C)[C@H](O)C[C@@]4([H])[C@]3([H])CC(=O)C2=CC(=O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
5
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
475.70
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
5.54
Molar Refractivity
129.23
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Created at
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Updated at
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