Np mrd loader

Record Information
Version2.0
Created at2022-04-28 06:16:20 UTC
Updated at2022-04-28 06:16:20 UTC
NP-MRD IDNP0061495
Secondary Accession NumbersNone
Natural Product Identification
Common NameAntibiotic 42D005beta
Description Antibiotic 42D005beta is found in Streptomyces rugosporus.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC60H79ClN4O15
Average Mass1131.7600 Da
Monoisotopic Mass1130.52305 Da
IUPAC Name(1R,3R,6R,8R,9S,11R,14R,15R,19R,20R)-15-{[(2S,5R,6R)-5-{[(2R,4S,5S,6R)-5-{[(2R,4S,5R,6S)-5-amino-4-{5-chloro-1H,8H-pyrrolo[2,3-b]indole-2-carbonyloxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-9,25-dihydroxy-3,6,20-trimethyl-21,23-dioxo-24-azapentacyclo[20.2.1.0^{1,6}.0^{11,20}.0^{14,19}]pentacosa-4,12,22(25)-triene-4-carboxylic acid
Traditional Name(1R,3R,6R,8R,9S,11R,14R,15R,19R,20R)-15-{[(2S,5R,6R)-5-{[(2R,4S,5S,6R)-5-{[(2R,4S,5R,6S)-5-amino-4-{5-chloro-1H,8H-pyrrolo[2,3-b]indole-2-carbonyloxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-9,25-dihydroxy-3,6,20-trimethyl-21,23-dioxo-24-azapentacyclo[20.2.1.0^{1,6}.0^{11,20}.0^{14,19}]pentacosa-4,12,22(25)-triene-4-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC[C@@H]1C[C@]2(C)C=C([C@H](C)C[C@@]22NC(=O)C(=C2O)C(=O)[C@@]2(C)[C@@H]3CCC[C@@H](O[C@@H]4CC[C@@H](O[C@@H]5C[C@](C)(O)[C@@H](O[C@@H]6C[C@H](OC(=O)C7=CC8=C(N7)NC7=CC=C(Cl)C=C87)[C@H](N)[C@H](C)O6)[C@@H](C)O5)[C@@H](C)O4)[C@@H]3C=C[C@H]2C[C@@H]1O)C(O)=O
InChI Identifier
InChI=1S/C60H79ClN4O15/c1-9-31-24-57(6)25-37(55(70)71)27(2)23-60(57)51(68)48(54(69)65-60)50(67)59(8)32(19-41(31)66)13-15-34-38(59)11-10-12-43(34)78-45-18-17-42(28(3)74-45)77-47-26-58(7,73)52(30(5)76-47)80-46-22-44(49(62)29(4)75-46)79-56(72)40-21-36-35-20-33(61)14-16-39(35)63-53(36)64-40/h13-16,20-21,25,27-32,34,38,41-47,49,52,63-64,66,68,73H,9-12,17-19,22-24,26,62H2,1-8H3,(H,65,69)(H,70,71)/t27-,28-,29+,30-,31-,32+,34-,38-,41+,42-,43-,44+,45-,46-,47-,49-,52+,57-,58+,59-,60+/m1/s1
InChI KeyWQAIHFLTXXLZSQ-SLCZIKFWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces rugosporusLOTUS Database
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
logP2.06ALOGPS
logP5.15ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)3.41ChemAxon
pKa (Strongest Basic)8.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area283.44 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity293.03 m³·mol⁻¹ChemAxon
Polarizability123.71 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General ReferencesNot Available