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Record Information
Version1.0
Created at2021-06-21 00:25:30 UTC
Updated at2021-06-30 00:18:13 UTC
NP-MRD IDNP0042866
Secondary Accession NumbersNone
Natural Product Identification
Common Namedidemnaketal E
Provided ByJEOL DatabaseJEOL Logo
Description didemnaketal E is found in Didemnum species. It was first documented in 2014 (Mohamed, G. A., et al.).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC46H74O16
Average Mass883.0820 Da
Monoisotopic Mass882.49769 Da
IUPAC Name7-ethyl 1-methyl (2E,5S,6S)-6-[(1R,2R,4S,5S)-1-(acetyloxy)-5-[(2S,4S,6S,8R,10R)-8-hydroxy-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methyl-2,5-bis[(3-methylbutanoyl)oxy]pentyl]-2-methyl-5-(propanoyloxy)hept-2-enedioate
Traditional Name7-ethyl 1-methyl (2E,5S,6S)-6-[(1R,2R,4S,5S)-1-(acetyloxy)-5-[(2S,4S,6S,8R,10R)-8-hydroxy-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methyl-2,5-bis[(3-methylbutanoyl)oxy]pentyl]-2-methyl-5-(propanoyloxy)hept-2-enedioate
CAS Registry NumberNot Available
SMILES
[H]O[C@]1(O[C@]2(O[C@@]([H])(C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C(=O)OC([H])([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])C([H])([H])C(\[H])=C(\C(=O)OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])C(=O)C([H])([H])[H]
InChI Identifier
InChI=1S/C46H74O16/c1-14-37(49)58-34(17-16-30(9)43(52)55-13)40(44(53)56-15-2)42(57-33(12)48)35(59-38(50)18-26(3)4)21-31(10)41(60-39(51)19-27(5)6)36-20-28(7)23-46(61-36)24-29(8)22-45(54,62-46)25-32(11)47/h16,26-29,31,34-36,40-42,54H,14-15,17-25H2,1-13H3/b30-16+/t28-,29+,31-,34-,35+,36-,40-,41-,42-,45+,46-/m0/s1
InChI KeyPIYGUKUGOCOVCD-TXSUBZCGSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Didemnum speciesJEOL database
    • Mohamed, G. A., et al. J. Tetrahedron 70, 35 (2014)
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
logP4.35ALOGPS
logP7.34ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)11.8ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area213.56 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity225.09 m³·mol⁻¹ChemAxon
Polarizability94.87 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Mohamed, G. A., et al. (2014). Mohamed, G. A., et al. J. Tetrahedron 70, 35 (2014). J. Tetrahedron.