Np mrd loader

Record Information
Version2.0
Created at2024-09-11 22:50:48 UTC
Updated at2024-09-11 22:50:48 UTC
NP-MRD IDNP0339642
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyclosquamosin G
Description Based on a literature review very few articles have been published on Cyclosquamosin G.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC39H60N8O10S
Average Mass833.0200 Da
Monoisotopic Mass832.41531 Da
IUPAC Name12-(butan-2-yl)-6-(1-hydroxyethyl)-21-[(4-hydroxyphenyl)methyl]-9-methyl-3-[2-(methylsulfanyl)ethyl]-15-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone
Traditional Name6-(1-hydroxyethyl)-21-[(4-hydroxyphenyl)methyl]-15-isopropyl-9-methyl-3-[2-(methylsulfanyl)ethyl]-12-(sec-butyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone
CAS Registry NumberNot Available
SMILES
CCC(C)C1NC(=O)C(C)NC(=O)C(NC(=O)C(CCSC)NC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)CNC(=O)C(NC1=O)C(C)C)C(C)O
InChI Identifier
InChI=1/C39H60N8O10S/c1-8-21(4)31-37(55)44-30(20(2)3)36(54)40-19-29(50)42-27(18-24-11-13-25(49)14-12-24)39(57)47-16-9-10-28(47)35(53)43-26(15-17-58-7)34(52)46-32(23(6)48)38(56)41-22(5)33(51)45-31/h11-14,20-23,26-28,30-32,48-49H,8-10,15-19H2,1-7H3,(H,40,54)(H,41,56)(H,42,50)(H,43,53)(H,44,55)(H,45,51)(H,46,52)
InChI KeyVUONXKFMSHMZHX-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
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
logP-0.99ChemAxon
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area264.47 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity213.82 m³·mol⁻¹ChemAxon
Polarizability86.31 ųChemAxon
Number of Rings3ChemAxon
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