Structure Database (LMSD)

Common Name
Protopanaxadiol
Systematic Name
24-Dammarene-3β,12β-20S-triol
Synonyms
LM ID
LMPR0106080003
Status
Active
Exact Mass
Calculate m/z
460.391645
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

String Representations

InChiKey (Click to copy)
PYXFVCFISTUSOO-VUFVRDRTSA-N
InChi (Click to copy)
InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@]([H])([C@@](O)(C)CC/C=C(\C)/C)CC[C@@]4(C)[C@]3(C)CC[C@@]2([H])C(C)(C)[C@H]1O

References

Other Databases

Wikipedia
CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 501.85
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 7.36
Molar Refractivity 137.22

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Created at
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Updated at
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