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Record Information
Version1.0
Created at2024-02-03 04:02:34 UTC
Updated at2024-02-03 04:02:47 UTC
NP-MRD IDNP0332469
Secondary Accession NumbersNone
Natural Product Identification
Common NameGausemycin E
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC82H113ClN18O25
Average Mass1786.3600 Da
Monoisotopic Mass1784.78128 Da
IUPAC Name4-{[(1S)-1-{[(7R,10S,16S,22S,25S,30aS)-22-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-10-(carboxymethyl)-16-(hydroxymethyl)-3,25-dimethyl-7-(2-methylpropyl)-1,5,8,11,14,17,20,23,26-nonaoxo-triacontahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-4-{2-[(2S)-5-(3-aminopropanamido)-2-{3-[(2Z,4E)-6-methylhepta-2,4-dienamido]propanamido}pentanamido]-4-hydroxy-4-phenylbutanamido}-3-hydroxybutanoic acid
Traditional Name4-{[(1S)-1-{[(7R,10S,16S,22S,25S,30aS)-22-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-10-(carboxymethyl)-16-(hydroxymethyl)-3,25-dimethyl-7-(2-methylpropyl)-1,5,8,11,14,17,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-4-{2-[(2S)-5-(3-aminopropanamido)-2-{3-[(2Z,4E)-6-methylhepta-2,4-dienamido]propanamido}pentanamido]-4-hydroxy-4-phenylbutanamido}-3-hydroxybutanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)C[C@H]1NC(=O)C(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C(NC(=O)C(CC(O)C2=CC=CC=C2)NC(=O)[C@H](CCCNC(=O)CCN)NC(=O)CCNC(=O)\C=C/C=C/C(C)C)C(O)CC(O)=O)C(C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)C2=CC=C(Cl)C=C2N)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC1=O
InChI Identifier
InChI=1S/C82H113ClN18O25/c1-42(2)14-10-11-19-63(107)87-30-27-65(109)92-52(17-12-29-86-64(108)26-28-84)74(118)95-56(35-60(104)47-15-8-7-9-16-47)78(122)100-71(62(106)38-69(114)115)81(125)98-54(33-46-20-23-49(103)24-21-46)77(121)99-70-44(5)90-79(123)59-18-13-31-101(59)82(126)45(6)91-75(119)55(36-61(105)50-25-22-48(83)34-51(50)85)93-66(110)39-89-73(117)58(41-102)94-67(111)40-88-72(116)57(37-68(112)113)96-76(120)53(32-43(3)4)97-80(70)124/h7-11,14-16,19-25,34,42-45,52-60,62,70-71,102-104,106H,12-13,17-18,26-33,35-41,84-85H2,1-6H3,(H,86,108)(H,87,107)(H,88,116)(H,89,117)(H,90,123)(H,91,119)(H,92,109)(H,93,110)(H,94,111)(H,95,118)(H,96,120)(H,97,124)(H,98,125)(H,99,121)(H,100,122)(H,112,113)(H,114,115)/b14-10+,19-11-/t44?,45-,52-,53?,54-,55?,56?,57-,58?,59-,60?,62?,70?,71?/m0/s1
InChI KeyYNQIFBXHCQSJJE-VGHVEEDCSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)apar@nmr.ruNot AvailableNot Available2024-02-03View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)apar@nmr.ruNot AvailableNot Available2024-02-03View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)apar@nmr.ruNot AvailableNot Available2024-02-03View Spectrum
MLEV NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)apar@nmr.ruNot AvailableNot Available2024-02-03View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)apar@nmr.ruNot AvailableNot Available2024-02-03View Spectrum
HSQC NMR[1H, 15N] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)apar@nmr.ruNot AvailableNot Available2024-02-03View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)apar@nmr.ruNot AvailableNot Available2024-02-03View Spectrum
Predicted Spectra
Not Available
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
logP-9.3ChemAxon
pKa (Strongest Acidic)3.29ChemAxon
pKa (Strongest Basic)9.65ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count27ChemAxon
Hydrogen Donor Count23ChemAxon
Polar Surface Area681.44 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity448.04 m³·mol⁻¹ChemAxon
Polarizability182.95 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General ReferencesNot Available