13-Demethylspirolide C (CHEM031689)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:50:41 UTC
Update Date2016-11-09 01:19:18 UTC
Accession NumberCHEM031689
Identification
Common Name13-Demethylspirolide C
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC42H61NO7
Average Molecular Mass691.950 g/mol
Monoisotopic Mass691.445 g/mol
CAS Registry Number334974-07-1
IUPAC Name5-[(1R,4R,7S,9S,10E,12S,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-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,4R,7S,9S,10E,12S,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-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])CC[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)O2
InChI IdentifierInChI=1S/C42H61NO7/c1-25-9-8-10-37-40(23-28(4)29(5)24-43-37)15-13-33(36-21-27(3)38(45)47-36)30(6)34(40)20-26(2)35(44)22-32-12-16-41(48-32)17-18-42(50-41)39(7,46)14-11-31(19-25)49-42/h20-21,28-29,31-32,34-36,44,46H,1,8-19,22-24H2,2-7H3/b26-20-/t28-,29-,31-,32-,34-,35-,36?,39+,40+,41+,42+/m0/s1
InChI KeyTWYUDVVIPSUDIG-OOGOAUALSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzepines
Sub ClassNot Available
Direct ParentAzepines
Alternative Parents
Substituents
  • Ketal
  • Azepine
  • Oxane
  • 2-furanone
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tetrahydrofuran
  • Tertiary alcohol
  • Dihydrofuran
  • Secondary alcohol
  • Lactone
  • Ketimine
  • Carboxylic acid ester
  • Oxacycle
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Acetal
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Carbonyl group
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.00052 g/LALOGPS
logP4.65ALOGPS
logP7.11ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)13.02ChemAxon
pKa (Strongest Basic)8.38ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area106.81 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity196.01 m³·mol⁻¹ChemAxon
Polarizability79.01 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, Positivesplash10-00xu-0000009000-f5a737e5e75e24117273Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-0000009000-f821058e4b7121d93ca7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufs-8002095000-048f5d02258eed829b16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000009000-4e92fa876f536f779b9dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dm-1000009000-8e4cdcb889540a5be849Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-024l-1000049000-326d2c45bc478c662823Spectrum
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