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Record Information
Version2.0
Created at2022-09-12 01:00:32 UTC
Updated at2022-09-12 01:00:32 UTC
NP-MRD IDNP0322308
Secondary Accession NumbersNone
Natural Product Identification
Common Name5,14,18,20,27-pentahydroxy-6,10,15,17,19,26-hexamethyl-2,9,24,31-tetraoxo-11,30,32-trioxa-28-azahexacyclo[24.3.1.1⁴,²⁹.1⁷,¹⁰.0³,⁸.0²¹,²³]dotriaconta-1(29),3(8),4,6,12,27-hexaen-16-yl acetate
Description5,14,18,20,27-Pentahydroxy-6,10,15,17,19,26-hexamethyl-2,9,24,31-tetraoxo-11,30,32-trioxa-28-azahexacyclo[24.3.1.1⁴,²⁹.1⁷,¹⁰.0³,⁸.0²¹,²³]Dotriaconta-1(29),3,5,7,12,27-hexaen-16-yl acetate belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on 5,14,18,20,27-pentahydroxy-6,10,15,17,19,26-hexamethyl-2,9,24,31-tetraoxo-11,30,32-trioxa-28-azahexacyclo[24.3.1.1⁴,²⁹.1⁷,¹⁰.0³,⁸.0²¹,²³]Dotriaconta-1(29),3,5,7,12,27-hexaen-16-yl acetate.
Structure
Thumb
Synonyms
ValueSource
5,14,18,20,27-Pentahydroxy-6,10,15,17,19,26-hexamethyl-2,9,24,31-tetraoxo-11,30,32-trioxa-28-azahexacyclo[24.3.1.1,.1,.0,.0,]dotriaconta-1(29),3,5,7,12,27-hexaen-16-yl acetic acidGenerator
Chemical FormulaC36H41NO14
Average Mass711.7170 Da
Monoisotopic Mass711.25271 Da
IUPAC Name5,14,18,20,27-pentahydroxy-6,10,15,17,19,26-hexamethyl-2,9,24,31-tetraoxo-11,30,32-trioxa-28-azahexacyclo[24.3.1.1^{4,29}.1^{7,10}.0^{3,8}.0^{21,23}]dotriaconta-1(29),3(8),4,6,12,27-hexaen-16-yl acetate
Traditional Name5,14,18,20,27-pentahydroxy-6,10,15,17,19,26-hexamethyl-2,9,24,31-tetraoxo-11,30,32-trioxa-28-azahexacyclo[24.3.1.1^{4,29}.1^{7,10}.0^{3,8}.0^{21,23}]dotriaconta-1(29),3(8),4,6,12,27-hexaen-16-yl acetate
CAS Registry NumberNot Available
SMILES
CC1C(O)C=COC2(C)OC3=C(C)C(O)=C4C(=O)C5=C(OC(C)(CC(=O)C6CC6C(O)C(C)C(O)C(C)C1OC(C)=O)C(O)=N5)C(=O)C4=C3C2=O
InChI Identifier
InChI=1S/C36H41NO14/c1-12-19(39)8-9-48-36(7)33(46)23-21-22(27(43)15(4)31(23)51-36)28(44)24-32(29(21)45)50-35(6,34(47)37-24)11-20(40)17-10-18(17)26(42)13(2)25(41)14(3)30(12)49-16(5)38/h8-9,12-14,17-19,25-26,30,39,41-43H,10-11H2,1-7H3,(H,37,47)
InChI KeyNORLKLDEVPMKTN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthofurans
Sub ClassNot Available
Direct ParentNaphthofurans
Alternative Parents
Substituents
  • Naphthofuran
  • Naphthoquinone
  • Naphthalene
  • Benzofuran
  • Coumaran
  • Quinone
  • Aryl alkyl ketone
  • Aryl ketone
  • Ketal
  • Para-oxazine
  • Benzenoid
  • Vinylogous ester
  • Vinylogous acid
  • Cyclic carboximidic acid
  • Carboxylic acid ester
  • Ketone
  • Secondary alcohol
  • Organic 1,3-dipolar compound
  • Oxacycle
  • Polyol
  • Propargyl-type 1,3-dipolar organic compound
  • Azacycle
  • Carboxylic acid derivative
  • Acetal
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organopnictogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.82ChemAxon
pKa (Strongest Acidic)2.4ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area235.78 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity178.24 m³·mol⁻¹ChemAxon
Polarizability71.29 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162814982
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]