NP-MRD: Showing NP-Card for 11-[(5e,7e,13e,19e)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid (NP0147309)

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Record Information

Version

2.0

Created at

2022-09-02 02:53:27 UTC

Updated at

2022-09-02 02:53:27 UTC

NP-MRD ID

NP0147309

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-[(5e,7e,13e,19e)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022204532D          

 68 69  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309022204532D          

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M  END
> <DATABASE_ID>
NP0147309

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CCC(O)=O)C(C)C(=O)CCC(C)C(OC)C(C)C1OC(=O)\C=C\C=C(C)\CC(OC)C(OC)C2=CC(=O)OC(C2O)C(C)C(CC(OC)\C=C\C(C)C(O)CC(OC)\C=C\C1C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C52H84O16/c1-30-16-15-17-46(57)67-50(36(7)49(65-13)32(3)20-23-40(53)34(5)42(62-10)24-25-45(55)56)33(4)19-22-37(60-8)27-41(54)31(2)18-21-38(61-9)28-43(63-11)35(6)51-48(59)39(29-47(58)68-51)52(66-14)44(26-30)64-12/h15-19,21-22,29,31-38,41-44,48-52,54,59H,20,23-28H2,1-14H3,(H,55,56)/b17-15+,21-18+,22-19+,30-16+

> <INCHI_KEY>
LJIBKKCVPLKGMU-VLPOAETDSA-N

> <FORMULA>
C52H84O16

> <MOLECULAR_WEIGHT>
965.228

> <EXACT_MASS>
964.575936625

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
104.69423648511372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-[(5E,7E,13E,19E)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
5.92156167666667

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.410424910411376

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.372037500425268

> <JCHEM_PKA_STRONGEST_BASIC>
-2.882015039406271

> <JCHEM_POLAR_SURFACE_AREA>
212.03999999999996

> <JCHEM_REFRACTIVITY>
261.6774

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(5E,7E,13E,19E)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.234   4.033   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.779   3.529   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.488   2.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.033   1.512   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.742   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.287  -0.504   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.123   0.504   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.996  -2.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.540  -2.520   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.249  -4.033   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.376  -1.512   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.503   1.008   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.921  -2.016   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.630  -3.529   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.243  -1.008   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.698  -1.512   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.862  -0.504   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.571   1.008   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.317  -1.008   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.608  -2.520   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.482  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.937  -0.504   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.101   0.504   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.556  -0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.720   1.008   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.847  -1.512   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.191   1.512   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.355   2.520   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.160  -3.024   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.615  -2.520   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.906  -1.008   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.779  -3.529   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.234  -3.024   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.398  -4.033   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.854  -3.529   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.145  -2.016   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -14.018  -4.537   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -15.473  -4.033   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -15.182  -5.545   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -13.727  -6.049   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -16.637  -5.041   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -16.346  -6.553   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -17.510  -7.561   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -18.092  -4.537   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -19.256  -5.545   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -20.711  -5.041   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -21.876  -6.049   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -21.002  -3.529   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -19.838  -2.520   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -18.383  -3.024   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -17.219  -2.016   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -20.129  -1.008   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -21.584  -0.504   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -18.965   0.000   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -19.256   1.512   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -18.092   2.520   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -17.510  -0.504   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -16.346   0.504   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -16.637   2.016   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -15.473   3.024   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -14.891   0.000   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -13.727   1.008   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -12.271   0.504   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -11.980  -1.008   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -11.107   1.512   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0     -11.398   3.024   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -9.652   1.008   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   68                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   30                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   29                                                       
CONECT   29   28                                                            
CONECT   30    8   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   45   52                                                  
CONECT   52   51                                                            
CONECT   53   50   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   58                                                  
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   55   59                                                       
CONECT   59   58   60   62                                                  
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   59   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66    3                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₂H₈₄O₁₆

Average Mass

965.2280 Da

Monoisotopic Mass

964.57594 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(CCC(O)=O)C(C)C(=O)CCC(C)C(OC)C(C)C1OC(=O)\C=C\C=C(C)\CC(OC)C(OC)C2=CC(=O)OC(C2O)C(C)C(CC(OC)\C=C\C(C)C(O)CC(OC)\C=C\C1C)OC

InChI Identifier

InChI=1S/C52H84O16/c1-30-16-15-17-46(57)67-50(36(7)49(65-13)32(3)20-23-40(53)34(5)42(62-10)24-25-45(55)56)33(4)19-22-37(60-8)27-41(54)31(2)18-21-38(61-9)28-43(63-11)35(6)51-48(59)39(29-47(58)68-51)52(66-14)44(26-30)64-12/h15-19,21-22,29,31-38,41-44,48-52,54,59H,20,23-28H2,1-14H3,(H,55,56)/b17-15+,21-18+,22-19+,30-16+

InChI Key

LJIBKKCVPLKGMU-VLPOAETDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.64	ALOGPS
logS	-5.7	ALOGPS

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-[(5e,7e,13e,19e)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid (NP0147309)

MOL for NP0147309 (11-[(5e,7e,13e,19e)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid)

3D MOL for NP0147309 (11-[(5e,7e,13e,19e)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid)

3D SDF for NP0147309 (11-[(5e,7e,13e,19e)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid)

3D-SDF for NP0147309 (11-[(5e,7e,13e,19e)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid)

PDB for NP0147309 (11-[(5e,7e,13e,19e)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid)

3D PDB for NP0147309 (11-[(5e,7e,13e,19e)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid)

SMILES for NP0147309 (11-[(5e,7e,13e,19e)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid)

INCHI for NP0147309 (11-[(5e,7e,13e,19e)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid)

Structure for NP0147309 (11-[(5e,7e,13e,19e)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid)

3D Structure for NP0147309 (11-[(5e,7e,13e,19e)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododecanoic acid)