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Record Information
Version1.0
Created at2022-09-05 21:40:35 UTC
Updated at2022-09-05 21:40:36 UTC
NP-MRD IDNP0220380
Secondary Accession NumbersNone
Natural Product Identification
Common Name24-benzyl-5,30-dihydroxy-12,15-diisopropyl-13,27-dimethyl-3-(1-phenylpropan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone
Description24-Benzyl-5,30-dihydroxy-13,27-dimethyl-3-(1-phenylpropan-2-yl)-12,15-bis(propan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]Tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. 24-benzyl-5,30-dihydroxy-12,15-diisopropyl-13,27-dimethyl-3-(1-phenylpropan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone is found in Philinopsis speciosa. 24-Benzyl-5,30-dihydroxy-13,27-dimethyl-3-(1-phenylpropan-2-yl)-12,15-bis(propan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]Tetratriaconta-4,29-diene-2,11,14,17,23,26-hexone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC53H74N6O10
Average Mass955.2070 Da
Monoisotopic Mass954.54664 Da
IUPAC Name24-benzyl-13,27-dimethyl-3-(1-phenylpropan-2-yl)-12,15-bis(propan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriacontan-2,5,11,14,17,23,26,30-octone
Traditional Name24-benzyl-12,15-diisopropyl-13,27-dimethyl-3-(1-phenylpropan-2-yl)-28-propyl-16,25-dioxa-1,4,10,13,22,29-hexaazatetracyclo[29.3.0.0⁶,¹⁰.0¹⁸,²²]tetratriacontan-2,5,11,14,17,23,26,30-octone
CAS Registry NumberNot Available
SMILES
CCCC1NC(=O)C2CCCN2C(=O)C(NC(=O)C2CCCN2C(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)OC(=O)C1C)C(C)C)C(C)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C53H74N6O10/c1-9-19-38-35(7)52(66)68-42(31-37-22-14-11-15-23-37)48(62)59-29-18-26-41(59)53(67)69-45(33(4)5)51(65)56(8)44(32(2)3)50(64)58-28-17-25-40(58)47(61)55-43(34(6)30-36-20-12-10-13-21-36)49(63)57-27-16-24-39(57)46(60)54-38/h10-15,20-23,32-35,38-45H,9,16-19,24-31H2,1-8H3,(H,54,60)(H,55,61)
InChI KeyHEQFVTIDWBACAH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Philinopsis speciosaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassDepsipeptides
Direct ParentCyclic depsipeptides
Alternative Parents
Substituents
  • Cyclic depsipeptide
  • Macrolide lactam
  • Alpha-amino acid ester
  • Macrolide
  • Macrolactam
  • Alpha-amino acid or derivatives
  • Phenylpropane
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Cyclic carboximidic acid
  • Carboxamide group
  • Carboxylic acid ester
  • Lactam
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP4.64ALOGPS
logP5.7ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)12.34ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area192.04 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity257.07 m³·mol⁻¹ChemAxon
Polarizability102.56 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 Compound73208243
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]