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Record Information
Version1.0
Created at2024-03-25 11:48:17 UTC
Updated at2024-04-09 04:23:17 UTC
NP-MRD IDNP0332736
Secondary Accession NumbersNone
Natural Product Identification
Common NameTalaramide C
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC39H53N7O9
Average Mass763.8930 Da
Monoisotopic Mass763.39048 Da
IUPAC Name(4S,10R,13S,16S,19R,22R)-10-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-22-(propan-2-yl)-2,8,11,14,17,20,23-heptaazatricyclo[23.4.0.0^{4,8}]nonacosa-1(25),26,28-triene-3,9,12,15,18,21,24-heptone
Traditional Name(4S,10R,13S,16S,19R,22R)-10-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-22-isopropyl-13-methyl-2,8,11,14,17,20,23-heptaazatricyclo[23.4.0.0^{4,8}]nonacosa-1(25),26,28-triene-3,9,12,15,18,21,24-heptone
CAS Registry NumberNot Available
SMILES
[H][C@]1(NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](NC(=O)C2=C(NC(=O)[C@@H]3CCCN3C(=O)[C@]([H])(NC(=O)[C@H](C)NC1=O)[C@H](C)CC)C=CC=C2)C(C)C)[C@@H](C)O
InChI Identifier
InChI=1S/C39H53N7O9/c1-7-21(4)31-39(55)46-18-10-13-29(46)36(52)41-27-12-9-8-11-26(27)34(50)43-30(20(2)3)37(53)42-28(19-24-14-16-25(48)17-15-24)35(51)45-32(23(6)47)38(54)40-22(5)33(49)44-31/h8-9,11-12,14-17,20-23,28-32,47-48H,7,10,13,18-19H2,1-6H3,(H,40,54)(H,41,52)(H,42,53)(H,43,50)(H,44,49)(H,45,51)/t21-,22+,23-,28-,29+,30?,31-,32+/m1/s1
InChI KeyXBWQUDIMYZXYAF-WOWIFPSMSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)whwang@snu.ac.krSeoul National UniversityWeihong Wang2024-03-25View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)whwang@snu.ac.krSeoul National UniversityWeihong Wang2024-03-25View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 700 MHz, C3D6O, experimental)whwang@snu.ac.krSeoul National UniversityWeihong Wang2024-03-25View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)whwang@snu.ac.krSeoul National UniversityWeihong Wang2024-03-25View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)whwang@snu.ac.krSeoul National UniversityWeihong Wang2024-03-25View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)whwang@snu.ac.krSeoul National UniversityWeihong Wang2024-03-25View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
siglerae
      Not 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
logP1.74ChemAxon
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area235.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity202.16 m³·mol⁻¹ChemAxon
Polarizability77.95 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General ReferencesNot Available