benzyl (3,14,25-trihydroxy-2,10,13,21,24-pentaoxo-3,9,14,20,25-pentaazatriacontan-30-yl)carbamate (CHEM045092)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:49:36 UTC
Update Date2016-11-09 01:23:16 UTC
Accession NumberCHEM045092
Identification
Common Namebenzyl (3,14,25-trihydroxy-2,10,13,21,24-pentaoxo-3,9,14,20,25-pentaazatriacontan-30-yl)carbamate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-{[5-({3-[(5-{[(benzyloxy)(hydroxy)methylidene]amino}pentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-N-[5-(N-hydroxyacetamido)pentyl]propanimidateGenerator
Chemical FormulaC33H54N6O10
Average Molecular Mass694.827 g/mol
Monoisotopic Mass694.390 g/mol
CAS Registry Number402913-84-2
IUPAC Name3-{[5-({3-[(5-{[(benzyloxy)(hydroxy)methylidene]amino}pentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-N-[5-(N-hydroxyacetamido)pentyl]propanimidic acid
Traditional Name3-{[5-({3-[(5-{[(benzyloxy)(hydroxy)methylidene]amino}pentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-N-[5-(N-hydroxyacetamido)pentyl]propanimidic acid
SMILESCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)OCC1=CC=CC=C1
InChI IdentifierInChI=1S/C33H54N6O10/c1-27(40)37(46)23-11-3-8-20-34-29(41)16-18-31(43)38(47)24-12-4-9-21-35-30(42)17-19-32(44)39(48)25-13-5-10-22-36-33(45)49-26-28-14-6-2-7-15-28/h2,6-7,14-15,46-48H,3-5,8-13,16-26H2,1H3,(H,34,41)(H,35,42)(H,36,45)
InChI KeyBTCAPIKJGBGTST-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Carbamic acid ester
  • Acetamide
  • Acetohydroxamic acid
  • Secondary carboxylic acid amide
  • Carbonic acid derivative
  • Hydroxamic acid
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.0075 g/LALOGPS
logP2.59ALOGPS
logP-0.0026ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.65ChemAxon
pKa (Strongest Basic)6.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area228.62 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity182.46 m³·mol⁻¹ChemAxon
Polarizability76.82 ųChemAxon
Number of Rings1ChemAxon
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, Negativesplash10-007c-3420295000-d1deadfb8d07c4d42790Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6x-9610162000-b935c81ffe36909609daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0w5c-6933341000-d881148b071a8cf7c5f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pvi-1934224000-a433f06e98b7f8c69e30Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-3932100000-0060808ab7aa2c7da634Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3923000000-1498b278b276245e16c0Spectrum
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 ID92038156
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available