Structure Database (LMSD)

Common Name
Caesalpinin N
Systematic Name
Synonyms
LM ID
LMPR0104090002
Status
Active
Exact Mass
Calculate m/z
404.21989
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)
UOELDQSKHYIUSX-SXODYGAESA-N
InChi (Click to copy)
InChI=1S/C23H32O6/c1-12(24)19-14-7-9-28-17(14)10-15-20(19)16(26)11-23(27)21(3,4)8-6-18(22(15,23)5)29-13(2)25/h7,9,15-16,18-20,26-27H,6,8,10-11H2,1-5H3/t15-,16-,18-,19+,20-,22-,23+/m0/s1
SMILES (Click to copy)
C1C[C@H](OC(=O)C)[C@]2(C)[C@@]3([H])CC4OC=CC=4[C@@H](C(=O)C)[C@]3([H])[C@@H](O)C[C@@]2(O)C1(C)C

References

Reference
Nat. Prod. Rep., 2007, 24, 1332-1341.

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Caesalpinia (#53845)
Magnoliopsida (#3398)
Diterpenoids.,
Nat Prod Rep, 2007
Pubmed ID: 18033582

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 388.30
Topological Polar Surface Area 96.97
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.85
Molar Refractivity 106.60

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Updated at
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