Structure Database (LMSD)

Common Name
Salaspermic acid
Systematic Name
(3β,20α)-3,24-epoxy-3-hydroxy-D:A-friedooleanan-29-oic acid
Synonyms
LM ID
LMPR0106150039
Status
Active
Exact Mass
Calculate m/z
472.35526
Formula


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

Main

Classification

String Representations

InChiKey (Click to copy)
ZXENWDWQTWYUGY-UUZWCOCASA-N
InChi (Click to copy)
InChI=1S/C30H48O4/c1-19-29-9-7-20-26(4,21(29)8-10-30(19,33)34-18-29)14-16-28(6)22-17-25(3,23(31)32)12-11-24(22,2)13-15-27(20,28)5/h19-22,33H,7-18H2,1-6H3,(H,31,32)/t19-,20+,21+,22-,24-,25-,26-,27-,28+,29+,30+/m1/s1
SMILES (Click to copy)
C[C@@]1(C[C@]2([H])[C@](C)(CC1)CC[C@]1([C@]2(CC[C@]2(C)[C@]1([H])CC[C@]13CO[C@@]([C@@H]1C)(O)CC[C@@]23[H])C)C)C(=O)O

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 6
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 485.92
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 7.22
Molar Refractivity 132.93

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Created at
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Updated at
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