Np mrd loader

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Record Information
Version1.0
Created at2024-04-20 04:45:13 UTC
Updated at2024-07-16 15:17:22 UTC
NP-MRD IDNP0332808
Secondary Accession NumbersNone
Natural Product Identification
Common Namehalichondamide A
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC60H83N13O13S4
Average Mass1322.6400 Da
Monoisotopic Mass1321.51161 Da
IUPAC Name(2S)-2-{[(1R,7S,10S,13S,16S,19S,22R,27R,34R)-27-[(2S)-2-amino-3-hydroxypropanamido]-13,16-bis[(2S)-butan-2-yl]-10,19-bis[(1H-indol-3-yl)methyl]-2,8,11,14,17,20,28,36-octaoxo-24,25,31,32-tetrathia-3,9,12,15,18,21,29,35-octaazatricyclo[20.7.7.0^{3,7}]hexatriacontan-34-yl]formamido}-4-methylpentanoic acid
Traditional Name(2S)-2-{[(1R,7S,10S,13S,16S,19S,22R,27R,34R)-27-[(2S)-2-amino-3-hydroxypropanamido]-13,16-bis[(2S)-butan-2-yl]-10,19-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20,28,36-octaoxo-24,25,31,32-tetrathia-3,9,12,15,18,21,29,35-octaazatricyclo[20.7.7.0^{3,7}]hexatriacontan-34-yl]formamido}-4-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H]2NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC2=O)C(O)=O)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H](NC1=O)[C@@H](C)CC
InChI Identifier
InChI=1S/C60H83N13O13S4/c1-7-31(5)48-57(82)66-41(21-33-23-62-38-16-11-9-14-35(33)38)51(76)68-45-28-89-90-29-46(60(85)86)70-53(78)43(25-74)67-50(75)40(20-30(3)4)64-54(79)44(69-55(45)80)27-88-87-26-37(61)59(84)73-19-13-18-47(73)56(81)65-42(22-34-24-63-39-17-12-10-15-36(34)39)52(77)71-49(32(6)8-2)58(83)72-48/h9-12,14-17,23-24,30-32,37,40-49,62-63,74H,7-8,13,18-22,25-29,61H2,1-6H3,(H,64,79)(H,65,81)(H,66,82)(H,67,75)(H,68,76)(H,69,80)(H,70,78)(H,71,77)(H,72,83)(H,85,86)/t31-,32-,37-,40?,41-,42-,43-,44-,45-,46?,47-,48?,49-/m0/s1
InChI KeyFOWOAGJCGPPMHN-CLLBTCJLSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)wzhong49@gatech.eduGeorgia Institute of Technologywzhong2024-07-11View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)wzhong49@gatech.eduGeorgia Institute of Technologywzhong2024-07-11View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)wzhong49@gatech.eduGeorgia Institute of Technologywzhong2024-07-11View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)wzhong49@gatech.eduGeorgia Institute of Technologywzhong2024-07-11View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)wzhong49@gatech.eduGeorgia Institute of Technologywzhong2024-07-11View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C2D6OS, experimental)wzhong49@gatech.eduGeorgia Institute of Technologywzhong2024-07-11View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, C2D6OS, experimental)wzhong49@gatech.eduGeorgia Institute of Technologywzhong2024-07-11View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)wzhong49@gatech.eduGeorgia Institute of Technologywzhong2024-04-20View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)wzhong49@gatech.eduGeorgia Institute of Technologywzhong2024-04-20View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)wzhong49@gatech.eduGeorgia Institute of Technologywzhong2024-04-20View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)wzhong49@gatech.eduGeorgia Institute of Technologywzhong2024-04-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C2D6OS, experimental)wzhong49@gatech.eduGeorgia Institute of Technologywzhong2024-04-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, C2D6OS, experimental)wzhong49@gatech.eduGeorgia Institute of Technologywzhong2024-04-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
bowerbanki
      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
logP-2ChemAxon
pKa (Strongest Acidic)3.42ChemAxon
pKa (Strongest Basic)7.55ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area397.34 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity342.74 m³·mol⁻¹ChemAxon
Polarizability134.75 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General ReferencesNot Available