Np mrd loader

Record Information
Version2.0
Created at2025-06-28 07:00:34 UTC
Updated at2025-10-30 03:35:11 UTC
NP-MRD IDNP0351184
Natural Product DOIhttps://doi.org/10.57994/4174
Secondary Accession NumbersNone
Natural Product Identification
Common Nametychonamide D
Description Based on a literature review very few articles have been published on tychonamide D.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC74H109N13O20
Average Mass1500.7570 Da
Monoisotopic Mass1499.79118 Da
IUPAC Name(2R,4R)-1-[(3S,5S,12R,15S,16R,19S,25R,28S,31E,34S,40S)-37-[(2S)-butan-2-yl]-12-(2-carbamoylethyl)-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-5-methyl-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-16-yl]-4-hydroxy-5-phenylpentan-2-yl (2S)-4-methyl-2-(N-methylacetamido)pentanoate
Traditional Name(2R,4R)-1-[(3S,5S,12R,15S,16R,19S,25R,28S,31E,34S,40S)-37-[(2S)-butan-2-yl]-12-(2-carbamoylethyl)-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-5-methyl-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-16-yl]-4-hydroxy-5-phenylpentan-2-yl (2S)-4-methyl-2-(N-methylacetamido)pentanoate
CAS Registry NumberNot Available
SMILES
CC[C@H](C)C1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2C[C@H](C)CN2C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](O)[C@@H](C[C@H](C[C@H](O)CC2=CC=CC=C2)OC(=O)[C@H](CC(C)C)N(C)C(C)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC2=CC=C(OC)C=C2)NC(=O)[C@@H](NC(=O)\C(NC(=O)[C@H](CO)NC1=O)=C/C)[C@@H](C)O
InChI Identifier
InChI=1S/C74H109N13O20/c1-11-42(6)61-69(100)81-54(39-88)66(97)77-50(12-2)65(96)83-62(43(7)89)70(101)79-52(27-24-45-22-25-48(106-10)26-23-45)72(103)85-30-16-20-55(85)67(98)80-53(36-49(35-47(91)34-46-18-14-13-15-19-46)107-74(105)58(32-40(3)4)84(9)44(8)90)63(94)71(102)78-51(28-29-59(75)92)64(95)76-37-60(93)87-38-41(5)33-57(87)73(104)86-31-17-21-56(86)68(99)82-61/h12-15,18-19,22-23,25-26,40-43,47,49,51-58,61-63,88-89,91,94H,11,16-17,20-21,24,27-39H2,1-10H3,(H2,75,92)(H,76,95)(H,77,97)(H,78,102)(H,79,101)(H,80,98)(H,81,100)(H,82,99)(H,83,96)/b50-12+/t41-,42-,43+,47?,49-,51+,52+,53+,54-,55-,56-,57-,58-,61?,62-,63-/m0/s1
InChI KeyXIHOEAJQRGCNMS-QOEJUXSUSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)mbertin@uri.eduCase Western Reserve UniversityMatt Bertin2025-06-25View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Floridanema aerugineum
      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-3.2ChemAxon
pKa (Strongest Acidic)11.3ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area473.58 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity386.06 m³·mol⁻¹ChemAxon
Polarizability155.77 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References