Spirolide C (CHEM031690)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:50:46 UTC
Update Date2016-11-09 01:19:18 UTC
Accession NumberCHEM031690
Identification
Common NameSpirolide C
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC43H63NO7
Average Molecular Mass705.977 g/mol
Monoisotopic Mass705.460 g/mol
CAS Registry Number318996-49-5
IUPAC Name5-[(1R,4S,6R,7R,9S,10E,12S,17R,19S,20R,29S,32R)-9,32-dihydroxy-6,10,13,19,20,32-hexamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1^{1,4}.1^{4,7}.0^{12,17}.0^{17,23}]pentatriaconta-10,13,22-trien-14-yl]-3-methyl-2,5-dihydrofuran-2-one
Traditional Name5-[(1R,4S,6R,7R,9S,10E,12S,17R,19S,20R,29S,32R)-9,32-dihydroxy-6,10,13,19,20,32-hexamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1^{1,4}.1^{4,7}.0^{12,17}.0^{17,23}]pentatriaconta-10,13,22-trien-14-yl]-3-methyl-5H-furan-2-one
SMILES[H]\C1=C(C)\[C@@]([H])(O)C[C@@]2([H])O[C@]3(CC[C@]4(O3)O[C@@]([H])(CC[C@@]4(C)O)CC(=C)CCCC3=NC[C@]([H])(C)[C@@]([H])(C)C[C@@]33CCC(=C(C)[C@]13[H])C1([H])OC(=O)C(C)=C1)C[C@@]2([H])C
InChI IdentifierInChI=1S/C43H63NO7/c1-25-10-9-11-38-41(22-28(4)30(6)24-44-38)15-13-33(37-20-27(3)39(46)48-37)31(7)34(41)19-26(2)35(45)21-36-29(5)23-42(50-36)16-17-43(51-42)40(8,47)14-12-32(18-25)49-43/h19-20,28-30,32,34-37,45,47H,1,9-18,21-24H2,2-8H3/b26-19-/t28-,29+,30-,32-,34-,35-,36+,37?,40+,41+,42-,43+/m0/s1
InChI KeyBDNZANPABAQRBQ-CYPDDJJMSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00056 g/LALOGPS
logP4.95ALOGPS
logP7.48ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)13.02ChemAxon
pKa (Strongest Basic)8.33ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area106.81 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity200.48 m³·mol⁻¹ChemAxon
Polarizability80.5 ųChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053i-0000009200-2ddd7129700aef80488dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-015i-0000009000-9a6771d3651f592bb26fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0296-9002078000-c9b05aa80dde16bcb87aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000008900-5e59f1e0b46934a8bf83Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gw0-1000009200-a47ee2e4326ebe2986efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zi9-1200039000-2f78dfa9133a4ce057ddSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available