Np mrd loader

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Record Information
Version2.0
Created at2024-12-16 16:45:19 UTC
Updated at2024-12-18 00:01:45 UTC
NP-MRD IDNP0350552
Natural Product DOIhttps://doi.org/10.57994/3526
Secondary Accession NumbersNone
Natural Product Identification
Common Namecoprisamides E
Description Based on a literature review very few articles have been published on coprisamides E.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC45H64N8O11
Average Mass893.0520 Da
Monoisotopic Mass892.46945 Da
IUPAC Name2-[(3R,6S,9S,12R,15R)-6-{[(2S)-2-amino-3-methylbutanamido]methyl}-15-[(2R)-2-[(2E)-3-{2-[(1Z,3E,5E)-hepta-1,3,5-trien-1-yl]phenyl}prop-2-enamido]propanamido]-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadecan-3-yl]acetic acid
Traditional Name[(3R,6S,9S,12R,15R)-6-{[(2S)-2-amino-3-methylbutanamido]methyl}-15-[(2R)-2-[(2E)-3-{2-[(1Z,3E,5E)-hepta-1,3,5-trien-1-yl]phenyl}prop-2-enamido]propanamido]-9-isopropyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-3-yl]acetic acid
CAS Registry NumberNot Available
SMILES
C\C=C\C=C\C=C/C1=CC=CC=C1\C=C\C(=O)N[C@H](C)C(=O)N[C@@H]1COC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CNC(=O)[C@@H](N)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC1=O)C(C)C
InChI Identifier
InChI=1S/C45H64N8O11/c1-9-10-11-12-13-16-29-17-14-15-18-30(29)19-20-35(54)48-28(8)39(57)52-34-24-64-45(63)32(22-36(55)56)50-41(59)33(23-47-43(61)37(46)26(4)5)51-44(62)38(27(6)7)53-40(58)31(21-25(2)3)49-42(34)60/h9-20,25-28,31-34,37-38H,21-24,46H2,1-8H3,(H,47,61)(H,48,54)(H,49,60)(H,50,59)(H,51,62)(H,52,57)(H,53,58)(H,55,56)/b10-9+,12-11+,16-13-,20-19+/t28-,31-,32-,33+,34?,37+,38?/m1/s1
InChI KeyBSSVIHFCLIVUGB-IWKPSORFSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)gckymd66@foxmail.comNanjing Universitydgz2024-12-16View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)gckymd66@foxmail.comNanjing Universitydgz2024-12-16View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)gckymd66@foxmail.comNanjing Universitydgz2024-12-16View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)gckymd66@foxmail.comNanjing Universitydgz2024-12-16View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)gckymd66@foxmail.comNanjing Universitydgz2024-12-16View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)gckymd66@foxmail.comNanjing Universitydgz2024-12-16View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)gckymd66@foxmail.comNanjing Universitydgz2024-12-16View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600.13, C2D6OS, simulated)gckymd66@foxmail.comNanjing Universitydgz2024-12-16View Spectrum
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
logP-0.85ChemAxon
pKa (Strongest Acidic)3.36ChemAxon
pKa (Strongest Basic)8.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area293.32 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity239.09 m³·mol⁻¹ChemAxon
Polarizability94.22 ųChemAxon
Number of Rings2ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available