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
C27H45NO2
Show lipids differing only in stereochemistry/bond geometry
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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

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Solanidines and alkaloid derivatives [ST0115]

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
169816
PubChem CID
255997

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

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Created at
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Updated at
2nd Sep 2021