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Record Information
Version1.0
Created at2024-02-07 06:28:19 UTC
Updated at2024-02-07 06:30:34 UTC
NP-MRD IDNP0332473
Secondary Accession NumbersNone
Natural Product Identification
Common Name(4S,4aS,4'S,4a'S,5aR,5a'R,6bS,6b'S,9R,9aS,9'R,9a'S,11aS,11bR,11a'S,11b'R)-((1S,1'S)-((3S,6R,6'S)-4'-methylene-1,2'-dioxo-1,3,4,5,5',6',7,8-octahydro-2'H,4'H-spiro[isochromene-6,3'-pyran]-3,6'-diyl)bis(ethane-1,1-diyl))bis(9a,11b-dimethyl-1-oxo-1,4,5a,6,6a,6b,7,8,9,9a,10,11,11a,11b-tetradecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxirene-9,4-diyl) diacetate
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC60H76O12
Average Mass989.2560 Da
Monoisotopic Mass988.53368 Da
IUPAC Name(1S,2R,6S,7S,9R,12S,15R,16S)-15-[(1S)-1-[(3S,6R,6'S)-3-[(1S)-1-[(1S,2R,6S,7S,9R,12S,15R,16S)-6-(acetyloxy)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-15-yl]ethyl]-4'-methylidene-1,2'-dioxo-1,3,4,5,7,8-hexahydrospiro[2-benzopyran-6,3'-oxan]-6'-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-6-yl acetate
Traditional Name(1S,2R,6S,7S,9R,12S,15R,16S)-15-[(1S)-1-[(3S,6R,6'S)-3-[(1S)-1-[(1S,2R,6S,7S,9R,12S,15R,16S)-6-(acetyloxy)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-15-yl]ethyl]-4'-methylidene-1,2'-dioxo-4,5,7,8-tetrahydro-3H-spiro[2-benzopyran-6,3'-oxan]-6'-yl]ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-6-yl acetate
CAS Registry NumberNot Available
SMILES
[H][C@](C)([C@@]1([H])CC[C@@]2([H])C3C[C@H]4O[C@]44[C@@H](OC(C)=O)C=CC(=O)[C@]4(C)[C@@]3([H])CC[C@]12C)[C@]1([H])CC2=C(CC[C@@]3(C2)C(=C)C[C@]([H])(OC3=O)[C@@]([H])(C)[C@@]2([H])CC[C@@]3([H])C4C[C@H]5O[C@]55[C@@H](OC(C)=O)C=CC(=O)[C@]5(C)[C@@]4([H])CC[C@]23C)C(=O)O1
InChI Identifier
InChI=1S/C60H76O12/c1-29-24-44(30(2)38-10-12-40-36-26-50-59(71-50)48(67-32(4)61)16-14-46(63)56(59,8)42(36)19-21-54(38,40)6)70-53(66)58(29)23-18-35-34(28-58)25-45(69-52(35)65)31(3)39-11-13-41-37-27-51-60(72-51)49(68-33(5)62)17-15-47(64)57(60,9)43(37)20-22-55(39,41)7/h14-17,30-31,36-45,48-51H,1,10-13,18-28H2,2-9H3/t30-,31-,36?,37?,38+,39+,40-,41-,42-,43-,44-,45-,48-,49-,50+,51+,54+,55+,56-,57-,58+,59+,60+/m0/s1
InChI KeyGBVXLUQSMOXYMA-SZJGOUJJSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)wijeratn@arizona.eduNot AvailableNot Available2024-02-07View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)wijeratn@arizona.eduNot AvailableNot Available2024-02-07View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)wijeratn@arizona.eduNot AvailableNot Available2024-02-07View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental)wijeratn@arizona.eduNot AvailableNot Available2024-02-07View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)wijeratn@arizona.eduNot AvailableNot Available2024-02-07View 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
logP9.4ChemAxon
pKa (Strongest Acidic)13.23ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area164.4 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity264.61 m³·mol⁻¹ChemAxon
Polarizability111.88 ųChemAxon
Number of Rings13ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General ReferencesNot Available