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Record Information
Version1.0
Created at2022-09-05 16:35:46 UTC
Updated at2022-09-05 16:35:47 UTC
NP-MRD IDNP0216569
Secondary Accession NumbersNone
Natural Product Identification
Common Name{25-dodecyl-5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-12-isopropyl-6,15,18-tris(2-methylpropyl)-2-oxo-3-(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid
Description2-[3-(Butan-2-yl)-25-dodecyl-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid 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. 2-[3-(Butan-2-yl)-25-dodecyl-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid is a weakly acidic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
2-[3-(Butan-2-yl)-25-dodecyl-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15,18-tris(2-methylpropyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetateGenerator
Chemical FormulaC53H94N8O12
Average Mass1035.3790 Da
Monoisotopic Mass1034.69912 Da
IUPAC Name2-[3-(butan-2-yl)-21-(2-carbamoylethyl)-25-dodecyl-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid
Traditional Name[21-(2-carbamoylethyl)-25-dodecyl-12-isopropyl-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC1CC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(O)=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)O1
InChI Identifier
InChI=1S/C53H94N8O12/c1-12-14-15-16-17-18-19-20-21-22-23-36-29-43(63)55-37(24-25-42(54)62)47(66)56-38(26-31(3)4)48(67)57-39(27-32(5)6)50(69)60-45(34(9)10)52(71)59-41(30-44(64)65)49(68)58-40(28-33(7)8)51(70)61-46(35(11)13-2)53(72)73-36/h31-41,45-46H,12-30H2,1-11H3,(H2,54,62)(H,55,63)(H,56,66)(H,57,67)(H,58,68)(H,59,71)(H,60,69)(H,61,70)(H,64,65)
InChI KeyIJMDOTXFQGFKQU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
  • Alpha-amino acid ester
  • Macrolactam
  • Alpha-amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Cyclic carboximidic acid
  • Carboxylic acid ester
  • Lactone
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Azacycle
  • Polyol
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP3.5ALOGPS
logP5.67ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)4.19ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area310.39 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity273.85 m³·mol⁻¹ChemAxon
Polarizability116.48 ųChemAxon
Number of Rings1ChemAxon
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 Compound74052773
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]