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Record Information
Version2.0
Created at2020-12-09 00:56:42 UTC
Updated at2021-07-15 16:47:24 UTC
NP-MRD IDNP0003793
Secondary Accession NumbersNone
Natural Product Identification
Common Name35-O-Phenylacetyl bacteriohopanetetrol triacetate
Provided ByNPAtlasNPAtlas Logo
Description 35-O-Phenylacetyl bacteriohopanetetrol triacetate is found in Frankia sp. Based on a literature review very few articles have been published on (2S,3R,4R,7R)-2,3,4-tris(acetyloxy)-7-[(1R,2R,5S,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-6-yl]octyl 2-phenylacetate.
Structure
Thumb
Synonyms
ValueSource
(2S,3R,4R,7R)-2,3,4-Tris(acetyloxy)-7-[(1R,2R,5S,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0,.0,.0,]henicosan-6-yl]octyl 2-phenylacetic acidGenerator
35-O-Phenylacetyl bacteriohopanetetrol triacetic acidGenerator
Chemical FormulaC49H74O8
Average Mass791.1230 Da
Monoisotopic Mass790.53837 Da
IUPAC Name(2S,3R,4R,7R)-2,3,4-tris(acetyloxy)-7-[(1R,2R,5S,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]octyl 2-phenylacetate
Traditional Name(2S,3R,4R,7R)-2,3,4-tris(acetyloxy)-7-[(1R,2R,5S,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]octyl phenylacetate
CAS Registry NumberNot Available
SMILES
C[C@H](CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(=O)CC1=CC=CC=C1)OC(C)=O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C
InChI Identifier
InChI=1S/C49H74O8/c1-31(17-18-38(55-32(2)50)44(57-34(4)52)39(56-33(3)51)30-54-43(53)29-35-15-12-11-13-16-35)36-21-26-46(7)37(36)22-27-48(9)41(46)19-20-42-47(8)25-14-24-45(5,6)40(47)23-28-49(42,48)10/h11-13,15-16,31,36-42,44H,14,17-30H2,1-10H3/t31-,36-,37+,38-,39+,40+,41-,42-,44-,46+,47+,48-,49-/m1/s1
InChI KeyPNPDJAKSSVKOSU-JVENDZPQSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Frankia sp.NPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP7.83ALOGPS
logP10.19ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area105.2 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity219.96 m³·mol⁻¹ChemAxon
Polarizability93.35 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA005932
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78436955
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139584742
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References