Np mrd loader

Record Information
Version2.0
Created at2025-06-09 18:13:58 UTC
Updated at2025-07-24 18:38:59 UTC
NP-MRD IDNP0351143
Natural Product DOIhttps://doi.org/10.57994/4132
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3S,3aS,4S,4aS,5S,8S,8aS,9R,9aS)-3-((dimethylamino)methyl)-5,8,9-trihydroxy-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-4-yl isobutyrate
Description Based on a literature review very few articles have been published on (3S,3aS,4S,4aS,5S,8S,8aS,9R,9aS)-3-((dimethylamino)methyl)-5,8,9-trihydroxy-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-4-yl isobutyrate.
Structure
Thumb
Synonyms
ValueSource
(3S,3AS,4S,4as,5S,8S,8as,9R,9as)-3-((dimethylamino)methyl)-5,8,9-trihydroxy-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-4-yl isobutyric acidGenerator
Chemical FormulaC21H35NO7
Average Mass413.5110 Da
Monoisotopic Mass413.24135 Da
IUPAC Name(3S,3aS,4S,4aS,5S,8S,8aS,9R,9aS)-3-[(dimethylamino)methyl]-5,8,9-trihydroxy-5,8a-dimethyl-2-oxo-dodecahydronaphtho[2,3-b]furan-4-yl 2-methylpropanoate
Traditional Name(3S,3aS,4S,4aS,5S,8S,8aS,9R,9aS)-3-[(dimethylamino)methyl]-5,8,9-trihydroxy-5,8a-dimethyl-2-oxo-octahydro-3H-naphtho[2,3-b]furan-4-yl 2-methylpropanoate
CAS Registry NumberNot Available
SMILES
[H][C@@]12[C@@H](OC(=O)C(C)C)[C@@H]3[C@@H](CN(C)C)C(=O)O[C@@H]3[C@H](O)[C@]1(C)[C@@H](O)CC[C@]2(C)O
InChI Identifier
InChI=1S/C21H35NO7/c1-10(2)18(25)28-14-13-11(9-22(5)6)19(26)29-15(13)17(24)21(4)12(23)7-8-20(3,27)16(14)21/h10-17,23-24,27H,7-9H2,1-6H3/t11-,12+,13+,14+,15+,16+,17+,20+,21-/m1/s1
InChI KeyOGONJHLNEOJOPT-LNDKCMPVSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)1479034609@qq.comHainan Normal University1479034609@qq.com2025-06-08View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)1479034609@qq.comHainan Normal University1479034609@qq.com2025-06-08View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)1479034609@qq.comHainan Normal University1479034609@qq.com2025-06-08View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)1479034609@qq.comHainan Normal University1479034609@qq.com2025-06-08View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)1479034609@qq.comHainan Normal University1479034609@qq.com2025-06-08View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)1479034609@qq.comHainan Normal University1479034609@qq.com2025-06-08View Spectrum
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-0.092ChemAxon
pKa (Strongest Acidic)13.55ChemAxon
pKa (Strongest Basic)9.25ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area116.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity104.35 m³·mol⁻¹ChemAxon
Polarizability43.33 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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