Structure Database (LMSD)

Common Name
Ribosylhopane
Systematic Name
Synonyms
LM ID
LMPR04000028
Status
Active
Exact Mass
Calculate m/z
544.44916
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class

String Representations

InChiKey (Click to copy)
AGSPYXOEGPQCDH-DGGLOESNSA-N
InChi (Click to copy)
InChI=1S/C35H60O4/c1-21(9-10-24-28(36)29(37)30(38)39-24)22-13-18-32(4)23(22)14-19-34(6)26(32)11-12-27-33(5)17-8-16-31(2,3)25(33)15-20-35(27,34)7/h21-30,36-38H,8-20H2,1-7H3/t21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,32-,33-,34+,35+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C3[C@@](C)(CCC2C(C)(C)C1)[C@]1(C)CCC2C(C(CCC4OC(O)C(O)C4O)C)CC[C@]2(C)C1CC3

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 6
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 575.06
Topological Polar Surface Area 71.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 8.48
Molar Refractivity 157.79

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Created at
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Updated at
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