Np mrd loader

Record Information
Version2.0
Created at2022-04-29 02:17:02 UTC
Updated at2022-04-29 02:17:02 UTC
NP-MRD IDNP0081320
Secondary Accession NumbersNone
Natural Product Identification
Common Name(-)-Alstiphyllanine B
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC33H39N2O8
Average Mass591.6810 Da
Monoisotopic Mass591.27064 Da
IUPAC Namemethyl (1R,9S,10S,11S,12S,14E,15S,17S,19S)-19-[(3,4-dimethoxybenzoyloxy)methyl]-14-ethylidene-6-methoxy-2,12-dimethyl-18-oxa-2,12lambda4-diazahexacyclo[9.6.1.1^{10,15}.0^{1,9}.0^{3,8}.0^{12,17}]nonadeca-3,5,7-triene-19-carboxylate
Traditional Namemethyl (1R,9S,10S,11S,12S,14E,15S,17S,19S)-19-[(3,4-dimethoxybenzoyloxy)methyl]-14-ethylidene-6-methoxy-2,12-dimethyl-18-oxa-2,12lambda4-diazahexacyclo[9.6.1.1^{10,15}.0^{1,9}.0^{3,8}.0^{12,17}]nonadeca-3,5,7-triene-19-carboxylate
CAS Registry NumberNot Available
SMILES
COC(=O)[C@]1(COC(=O)C2=CC(OC)=C(OC)C=C2)[C@H]2[C@@H]3O[C@@]4([C@@H]5C[C@H]1\C(C[N@]35C)=C/C)[C@@H]2C1=CC(OC)=CC=C1N4C
InChI Identifier
InChI=1S/C33H39N2O8/c1-8-18-16-35(3)26-15-22(18)32(31(37)41-7,17-42-30(36)19-9-12-24(39-5)25(13-19)40-6)28-27-21-14-20(38-4)10-11-23(21)34(2)33(26,27)43-29(28)35/h8-14,22,26-29H,15-17H2,1-7H3/b18-8-/t22-,26-,27+,28+,29-,32-,33-/m0/s1
InChI KeyFQNVVIFYCSEBAW-UQOJAPRJSA-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
logP3.18ALOGPS
logS-5.4ALOGPS
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area92.76 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity170.01 m³·mol⁻¹ChemAxon
Polarizability64.22 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General ReferencesNot Available