Np mrd loader

Record Information
Version1.0
Created at2022-09-02 21:21:20 UTC
Updated at2022-09-02 21:21:20 UTC
NP-MRD IDNP0162862
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3as,7as)-n-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2s)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC35H56N6O10
Average Mass720.8650 Da
Monoisotopic Mass720.40579 Da
IUPAC Name(3aS,7aS)-N-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydro-1H-indole-2-carboximidic acid
Traditional Name(3aS,7aS)-N-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-[(2S)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydroindole-2-carboximidic acid
CAS Registry NumberNot Available
SMILES
CCCCCC(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1[C@H]2CC(CC[C@H]2CC1C(O)=NC(CO)CCCNC(N)=N)OC1OC(CO)C(O)C1O
InChI Identifier
InChI=1S/C35H56N6O10/c1-2-3-4-7-29(45)40-25(15-20-8-11-23(44)12-9-20)33(49)41-26-17-24(50-34-31(47)30(46)28(19-43)51-34)13-10-21(26)16-27(41)32(48)39-22(18-42)6-5-14-38-35(36)37/h8-9,11-12,21-22,24-28,30-31,34,42-44,46-47H,2-7,10,13-19H2,1H3,(H,39,48)(H,40,45)(H4,36,37,38)/t21-,22?,24?,25-,26-,27?,28?,30?,31?,34?/m0/s1
InChI KeyNCDCOQKFTYCKNK-NPBDUSTLSA-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
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
logP0.15ALOGPS
logP-0.94ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)2.64ChemAxon
pKa (Strongest Basic)11.88ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area267 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity196.15 m³·mol⁻¹ChemAxon
Polarizability76.91 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]