NP-MRD: Showing NP-Card for (3s,4r,5s,6s,7r,16r,17s,18r,19r,20s)-17-(benzoyloxy)-5,18-dihydroxy-10,23-dioxo-6,19-bis({[(4z)-6-oxohept-4-enoyl]oxy})-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2¹¹,¹⁴.1³,⁷.1¹⁶,²⁰]dotriaconta-1(26),11,13,24,27,30-hexaen-4-yl benzoate (NP0281369)

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Record Information

Version

2.0

Created at

2022-09-09 07:40:02 UTC

Updated at

2022-09-09 07:40:02 UTC

NP-MRD ID

NP0281369

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4r,5s,6s,7r,16r,17s,18r,19r,20s)-17-(benzoyloxy)-5,18-dihydroxy-10,23-dioxo-6,19-bis({[(4z)-6-oxohept-4-enoyl]oxy})-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2¹¹,¹⁴.1³,⁷.1¹⁶,²⁰]dotriaconta-1(26),11,13,24,27,30-hexaen-4-yl benzoate

Description

(3R,4S,5R,6R,7S,16S,17R,18S,19S,20R)-17-(benzoyloxy)-5,18-dihydroxy-10,23-dioxo-6,19-bis({[(4Z)-6-oxohept-4-enoyl]oxy})-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2¹¹,¹⁴.1³,⁷.1¹⁶,²⁰]Dotriaconta-1(26),11,13,24,27,30-hexaen-4-yl benzoate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (3s,4r,5s,6s,7r,16r,17s,18r,19r,20s)-17-(benzoyloxy)-5,18-dihydroxy-10,23-dioxo-6,19-bis({[(4z)-6-oxohept-4-enoyl]oxy})-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2¹¹,¹⁴.1³,⁷.1¹⁶,²⁰]dotriaconta-1(26),11,13,24,27,30-hexaen-4-yl benzoate is found in Berchemia pakistanica. Based on a literature review very few articles have been published on (3R,4S,5R,6R,7S,16S,17R,18S,19S,20R)-17-(benzoyloxy)-5,18-dihydroxy-10,23-dioxo-6,19-bis({[(4Z)-6-oxohept-4-enoyl]oxy})-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2¹¹,¹⁴.1³,⁷.1¹⁶,²⁰]Dotriaconta-1(26),11,13,24,27,30-hexaen-4-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092209402D          

 74 80  0  0  1  0            999 V2000
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M  END

     RDKit          3D

126132  0  0  0  0  0  0  0  0999 V2000
   -9.4181    6.4254   -2.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
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> <DATABASE_ID>
NP0281369

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)\C=C/CCC(=O)O[C@H]1[C@@H]2COC(=O)C3=CC=C(O[C@@H]4O[C@H](COC(=O)C5=CC=C(O[C@@H](O2)[C@@H](OC(=O)C2=CC=CC=C2)[C@@H]1O)C=C5)[C@@H](OC(=O)CC\C=C/C(C)=O)[C@H](O)[C@H]4OC(=O)C1=CC=CC=C1)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C54H52O20/c1-31(55)13-9-11-19-41(57)71-45-39-29-65-49(61)35-21-27-38(28-22-35)68-54-48(74-52(64)34-17-7-4-8-18-34)44(60)46(72-42(58)20-12-10-14-32(2)56)40(70-54)30-66-50(62)36-23-25-37(26-24-36)67-53(69-39)47(43(45)59)73-51(63)33-15-5-3-6-16-33/h3-10,13-18,21-28,39-40,43-48,53-54,59-60H,11-12,19-20,29-30H2,1-2H3/b13-9-,14-10-/t39-,40+,43+,44-,45-,46+,47-,48+,53-,54+

> <INCHI_KEY>
AIGORYPSCVSQEA-JTHJUNMWSA-N

> <FORMULA>
C54H52O20

> <MOLECULAR_WEIGHT>
1020.99

> <EXACT_MASS>
1020.305194074

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
103.93448232555707

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5S,6S,7R,16R,17S,18R,19R,20S)-17-(benzoyloxy)-5,18-dihydroxy-10,23-dioxo-6,19-bis({[(4Z)-6-oxohept-4-enoyl]oxy})-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2^{11,14}.1^{3,7}.1^{16,20}]dotriaconta-1(26),11,13,24,27,30-hexaen-4-yl benzoate

> <JCHEM_LOGP>
7.803081564000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.220381408162005

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.618321518140199

> <JCHEM_PKA_STRONGEST_BASIC>
-3.708875625706388

> <JCHEM_POLAR_SURFACE_AREA>
269.31999999999994

> <JCHEM_REFRACTIVITY>
255.32099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5S,6S,7R,16R,17S,18R,19R,20S)-17-(benzoyloxy)-5,18-dihydroxy-10,23-dioxo-6,19-bis({[(4Z)-6-oxohept-4-enoyl]oxy})-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2^{11,14}.1^{3,7}.1^{16,20}]dotriaconta-1(26),11,13,24,27,30-hexaen-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.522  -9.823   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.982  -9.861   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.180  -8.546   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.245 -11.212   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.705 -11.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.097  -9.935   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.641  -8.583   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.161  -7.268   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.701  -7.306   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.576  -5.916   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.226  -4.602   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.520  -3.234   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.059  -3.193   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.296  -1.913   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.493  -0.590   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.032  -0.611   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.784  -1.956   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.821   0.711   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.361   0.690   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.149   2.013   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.398   3.357   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.858   3.378   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.069   2.056   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.857  -1.823   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.648  -0.396   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.857   0.690   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.953  -0.421   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.441  -0.052   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.900   1.440   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.814   2.558   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.307   2.212   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.475   1.202   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.944   2.669   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.886   0.488   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.046  -0.599   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.055  -1.846   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.308  -3.242   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.007  -4.662   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.216  -6.089   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.007  -7.175   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.557  -8.697   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.050  -9.043   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.963  -7.925   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.423  -6.433   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.911  -6.064   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.389  -7.687   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.920  -9.154   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.978  -6.973   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.818  -5.886   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.808  -4.639   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.556  -3.244   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      13.568  -4.572   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      14.356  -5.895   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      15.896  -5.874   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      16.648  -4.529   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      16.685  -7.196   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      18.225  -7.175   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      19.013  -8.498   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      18.262  -9.842   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.722  -9.864   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.933  -8.541   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      14.384  -3.251   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      15.923  -3.292   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      13.638  -1.883   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      14.440  -0.569   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      13.703   0.783   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      12.163   0.820   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      14.505   2.098   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      13.767   3.450   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      14.569   4.765   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      13.831   6.116   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      12.292   6.154   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      11.554   7.506   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      11.490   4.839   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   50                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   14   25   51                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   64                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   52                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   11   51                                                  
CONECT   51   50   24                                                       
CONECT   52   38   53   62                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   56                                                       
CONECT   62   52   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   36   65                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  160    0
END

View in JSmol

Synonyms

Value	Source
(3R,4S,5R,6R,7S,16S,17R,18S,19S,20R)-17-(Benzoyloxy)-5,18-dihydroxy-10,23-dioxo-6,19-bis({[(4Z)-6-oxohept-4-enoyl]oxy})-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2,.1,.1,]dotriaconta-1(26),11,13,24,27,30-hexaen-4-yl benzoic acid	Generator

Chemical Formula

C₅₄H₅₂O₂₀

Average Mass

1020.9900 Da

Monoisotopic Mass

1020.30519 Da

IUPAC Name

(3S,4R,5S,6S,7R,16R,17S,18R,19R,20S)-17-(benzoyloxy)-5,18-dihydroxy-10,23-dioxo-6,19-bis({[(4Z)-6-oxohept-4-enoyl]oxy})-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2^{11,14}.1^{3,7}.1^{16,20}]dotriaconta-1(26),11,13,24,27,30-hexaen-4-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)\C=C/CCC(=O)O[C@H]1[C@@H]2COC(=O)C3=CC=C(O[C@@H]4O[C@H](COC(=O)C5=CC=C(O[C@@H](O2)[C@@H](OC(=O)C2=CC=CC=C2)[C@@H]1O)C=C5)[C@@H](OC(=O)CC\C=C/C(C)=O)[C@H](O)[C@H]4OC(=O)C1=CC=CC=C1)C=C3

InChI Identifier

InChI=1S/C54H52O20/c1-31(55)13-9-11-19-41(57)71-45-39-29-65-49(61)35-21-27-38(28-22-35)68-54-48(74-52(64)34-17-7-4-8-18-34)44(60)46(72-42(58)20-12-10-14-32(2)56)40(70-54)30-66-50(62)36-23-25-37(26-24-36)67-53(69-39)47(43(45)59)73-51(63)33-15-5-3-6-16-33/h3-10,13-18,21-28,39-40,43-48,53-54,59-60H,11-12,19-20,29-30H2,1-2H3/b13-9-,14-10-/t39-,40+,43+,44-,45-,46+,47-,48+,53-,54+

InChI Key

AIGORYPSCVSQEA-JTHJUNMWSA-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

Species Name	Source	Reference
Berchemia pakistanica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Saccharolipid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Oxane
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketone
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	7.8	ChemAxon
pKa (Strongest Acidic)	12.62	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	269.32 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	255.32 m³·mol⁻¹	ChemAxon
Polarizability	103.93 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9990211

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11815554

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4r,5s,6s,7r,16r,17s,18r,19r,20s)-17-(benzoyloxy)-5,18-dihydroxy-10,23-dioxo-6,19-bis({[(4z)-6-oxohept-4-enoyl]oxy})-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2¹¹,¹⁴.1³,⁷.1¹⁶,²⁰]dotriaconta-1(26),11,13,24,27,30-hexaen-4-yl benzoate (NP0281369)

MOL for NP0281369 ((3s,4r,5s,6s,7r,16r,17s,18r,19r,20s)-17-(benzoyloxy)-5,18-dihydroxy-10,23-dioxo-6,19-bis({[(4z)-6-oxohept-4-enoyl]oxy})-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2¹¹,¹⁴.1³,⁷.1¹⁶,²⁰]dotriaconta-1(26),11,13,24,27,30-hexaen-4-yl benzoate)

3D MOL for NP0281369 ((3s,4r,5s,6s,7r,16r,17s,18r,19r,20s)-17-(benzoyloxy)-5,18-dihydroxy-10,23-dioxo-6,19-bis({[(4z)-6-oxohept-4-enoyl]oxy})-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2¹¹,¹⁴.1³,⁷.1¹⁶,²⁰]dotriaconta-1(26),11,13,24,27,30-hexaen-4-yl benzoate)

3D SDF for NP0281369 ((3s,4r,5s,6s,7r,16r,17s,18r,19r,20s)-17-(benzoyloxy)-5,18-dihydroxy-10,23-dioxo-6,19-bis({[(4z)-6-oxohept-4-enoyl]oxy})-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2¹¹,¹⁴.1³,⁷.1¹⁶,²⁰]dotriaconta-1(26),11,13,24,27,30-hexaen-4-yl benzoate)

3D-SDF for NP0281369 ((3s,4r,5s,6s,7r,16r,17s,18r,19r,20s)-17-(benzoyloxy)-5,18-dihydroxy-10,23-dioxo-6,19-bis({[(4z)-6-oxohept-4-enoyl]oxy})-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2¹¹,¹⁴.1³,⁷.1¹⁶,²⁰]dotriaconta-1(26),11,13,24,27,30-hexaen-4-yl benzoate)

PDB for NP0281369 ((3s,4r,5s,6s,7r,16r,17s,18r,19r,20s)-17-(benzoyloxy)-5,18-dihydroxy-10,23-dioxo-6,19-bis({[(4z)-6-oxohept-4-enoyl]oxy})-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2¹¹,¹⁴.1³,⁷.1¹⁶,²⁰]dotriaconta-1(26),11,13,24,27,30-hexaen-4-yl benzoate)

3D PDB for NP0281369 ((3s,4r,5s,6s,7r,16r,17s,18r,19r,20s)-17-(benzoyloxy)-5,18-dihydroxy-10,23-dioxo-6,19-bis({[(4z)-6-oxohept-4-enoyl]oxy})-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2¹¹,¹⁴.1³,⁷.1¹⁶,²⁰]dotriaconta-1(26),11,13,24,27,30-hexaen-4-yl benzoate)

SMILES for NP0281369 ((3s,4r,5s,6s,7r,16r,17s,18r,19r,20s)-17-(benzoyloxy)-5,18-dihydroxy-10,23-dioxo-6,19-bis({[(4z)-6-oxohept-4-enoyl]oxy})-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2¹¹,¹⁴.1³,⁷.1¹⁶,²⁰]dotriaconta-1(26),11,13,24,27,30-hexaen-4-yl benzoate)

INCHI for NP0281369 ((3s,4r,5s,6s,7r,16r,17s,18r,19r,20s)-17-(benzoyloxy)-5,18-dihydroxy-10,23-dioxo-6,19-bis({[(4z)-6-oxohept-4-enoyl]oxy})-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2¹¹,¹⁴.1³,⁷.1¹⁶,²⁰]dotriaconta-1(26),11,13,24,27,30-hexaen-4-yl benzoate)

Structure for NP0281369 ((3s,4r,5s,6s,7r,16r,17s,18r,19r,20s)-17-(benzoyloxy)-5,18-dihydroxy-10,23-dioxo-6,19-bis({[(4z)-6-oxohept-4-enoyl]oxy})-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2¹¹,¹⁴.1³,⁷.1¹⁶,²⁰]dotriaconta-1(26),11,13,24,27,30-hexaen-4-yl benzoate)

3D Structure for NP0281369 ((3s,4r,5s,6s,7r,16r,17s,18r,19r,20s)-17-(benzoyloxy)-5,18-dihydroxy-10,23-dioxo-6,19-bis({[(4z)-6-oxohept-4-enoyl]oxy})-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2¹¹,¹⁴.1³,⁷.1¹⁶,²⁰]dotriaconta-1(26),11,13,24,27,30-hexaen-4-yl benzoate)