Np mrd loader

Record Information
Version2.0
Created at2024-02-21 04:18:35 UTC
Updated at2024-09-03 04:19:30 UTC
NP-MRD IDNP0332527
Natural Product DOIhttps://doi.org/10.57994/1783
Secondary Accession NumbersNone
Natural Product Identification
Common NameCavomycin C
Description Based on a literature review very few articles have been published on Cavomycin C.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC44H75N5O16
Average Mass930.1030 Da
Monoisotopic Mass929.52088 Da
IUPAC Name2-(2-{[2-(2-{[2-(2-{[2-(2-{[2-(2-hydroxypropanamido)-3-methylbutanoyl]oxy}-3-methylbutanamido)-3-methylbutanoyl]oxy}propanamido)-3-methylbutanoyl]oxy}-3-methylbutanamido)-3-methylbutanoyl]oxy}propanamido)-3-methylbutanoic acid
Traditional Name2-(2-{[2-(2-{[2-(2-{[2-(2-{[2-(2-hydroxypropanamido)-3-methylbutanoyl]oxy}-3-methylbutanamido)-3-methylbutanoyl]oxy}propanamido)-3-methylbutanoyl]oxy}-3-methylbutanamido)-3-methylbutanoyl]oxy}propanamido)-3-methylbutanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(O)=O
InChI Identifier
InChI=1/C44H75N5O16/c1-18(2)28(40(56)57)45-36(52)26(16)62-41(58)29(19(3)4)48-39(55)34(24(13)14)65-44(61)32(22(9)10)47-37(53)27(17)63-42(59)30(20(5)6)49-38(54)33(23(11)12)64-43(60)31(21(7)8)46-35(51)25(15)50/h18-34,50H,1-17H3,(H,45,52)(H,46,51)(H,47,53)(H,48,55)(H,49,54)(H,56,57)
InChI KeyVBWFWHDXPDRZQR-UHFFFAOYNA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)whwang@snu.ac.krSeoul National UniversityWeihong Wang2024-02-21View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)whwang@snu.ac.krSeoul National UniversityWeihong Wang2024-02-21View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)whwang@snu.ac.krSeoul National UniversityWeihong Wang2024-02-21View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)whwang@snu.ac.krSeoul National UniversityWeihong Wang2024-02-21View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)whwang@snu.ac.krSeoul National UniversityWeihong Wang2024-02-21View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)whwang@snu.ac.krSeoul National UniversityWeihong Wang2024-02-21View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)whwang@snu.ac.krSeoul National UniversityWeihong Wang2024-02-21View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
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
logP3.83ChemAxon
pKa (Strongest Acidic)3.64ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area308.23 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity229.69 m³·mol⁻¹ChemAxon
Polarizability96.03 ųChemAxon
Number of Rings0ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References