Structure Database (LMSD)

Common Name
soladulcidine
Systematic Name
(22R,25R)-spirosolan-3β-ol
Synonyms
LM ID
LMST01150002
Status
Active
Exact Mass
Calculate m/z
415.345029
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)
XYNPYHXGMWJBLV-MFRNJXNGSA-N
InChi (Click to copy)
InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@H](C)[C@@]6(CC[C@@H](C)CN6)O[C@H]5C[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Solanum dulcamara (#45834)
Magnoliopsida (#3398)
Efficient synthesis of solasodine, O-acetylsolasodine, and soladulcidine as anticancer steroidal alkaloids.,
Chem Biodivers, 2007
Pubmed ID: 17256731

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 430.08
Topological Polar Surface Area 43.56
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.51
Molar Refractivity 121.80

Admin

Created at
-
Updated at
2nd Sep 2021