NP-MRD: Showing NP-Card for 17-(acetyloxy)-12-[3-(acetyloxy)-4-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-7-yl acetate (NP0204271)

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Record Information

Version

2.0

Created at

2022-09-04 23:54:51 UTC

Updated at

2022-09-04 23:54:51 UTC

NP-MRD ID

NP0204271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-(acetyloxy)-12-[3-(acetyloxy)-4-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-7-yl acetate

Description

7-(Acetyloxy)-12-[3-(acetyloxy)-4-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]Henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-17-yl acetate belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. 7-(Acetyloxy)-12-[3-(acetyloxy)-4-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]Henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-17-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161515202D          

 46 51  0  0  0  0            999 V2000
    3.7103    4.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7103    1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2814    1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004161515202D          

 46 51  0  0  0  0            999 V2000
    3.7103    4.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2502    0.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -2.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834   -0.7152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    1.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 14 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
 34 45  1  0  0  0  0
 45 46  1  0  0  0  0
 13 46  2  0  0  0  0
 31 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0204271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC(C)=O)C1=C2N(C=CC3=CC(OC(C)=O)=C(OC)C=C23)C2=C1C1=CC(OC)=C(OC(C)=O)C=C1OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H27NO11/c1-16(36)43-27-12-20(7-8-23(27)40-4)30-31-22-14-26(42-6)29(45-18(3)38)15-24(22)46-34(39)33(31)35-10-9-19-11-28(44-17(2)37)25(41-5)13-21(19)32(30)35/h7-15H,1-6H3

> <INCHI_KEY>
LDZJNMJIPNOYGA-UHFFFAOYSA-N

> <FORMULA>
C34H27NO11

> <MOLECULAR_WEIGHT>
625.586

> <EXACT_MASS>
625.158410693

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
64.45297569048053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-(acetyloxy)-12-[3-(acetyloxy)-4-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl acetate

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
3.4673137899999995

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.425382783988298

> <JCHEM_POLAR_SURFACE_AREA>
137.3

> <JCHEM_REFRACTIVITY>
163.2725

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-(acetyloxy)-12-[3-(acetyloxy)-4-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       6.926   7.965   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.592   7.195   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.592   5.655   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.926   4.885   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.926   3.345   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.592   2.575   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.259   3.345   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.259   4.885   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.925   5.655   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.925   7.195   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.259   7.965   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.591   7.965   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.592   1.035   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.838   0.130   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.344   0.450   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.820   1.914   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.327   2.235   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.803   3.699   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.309   4.019   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.357   1.090   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.864   1.410   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.894   0.266   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.400   0.586   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.418  -1.199   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.881  -0.374   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.375  -0.695   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.899  -2.159   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.393  -2.479   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.917  -3.944   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.362  -1.335   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       4.822  -1.335   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.792  -2.479   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.285  -2.159   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.679   1.410   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.155   2.875   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.661   3.195   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.124   4.019   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.382   3.699   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.412   4.844   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.346   0.130   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    6   14   46                                                  
CONECT   14   13   15   30                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26                                                       
CONECT   26   25   15   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   14   31                                                  
CONECT   31   30   32   46                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   45                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45                                                       
CONECT   45   44   34   46                                                  
CONECT   46   45   13   31                                                  
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
7-(Acetyloxy)-12-[3-(acetyloxy)-4-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0,.0,.0,]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-17-yl acetic acid	Generator
7-(Acetyloxy)-12-[3-(acetyloxy)-4-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-17-yl acetic acid	Generator

Chemical Formula

C₃₄H₂₇NO₁₁

Average Mass

625.5860 Da

Monoisotopic Mass

625.15841 Da

IUPAC Name

17-(acetyloxy)-12-[3-(acetyloxy)-4-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl acetate

Traditional Name

17-(acetyloxy)-12-[3-(acetyloxy)-4-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-7-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC(C)=O)C1=C2N(C=CC3=CC(OC(C)=O)=C(OC)C=C23)C2=C1C1=CC(OC)=C(OC(C)=O)C=C1OC2=O

InChI Identifier

InChI=1S/C34H27NO11/c1-16(36)43-27-12-20(7-8-23(27)40-4)30-31-22-14-26(42-6)29(45-18(3)38)15-24(22)46-34(39)33(31)35-10-9-19-11-28(44-17(2)37)25(41-5)13-21(19)32(30)35/h7-15H,1-6H3

InChI Key

LDZJNMJIPNOYGA-UHFFFAOYSA-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

Description

Belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Phenylpyrroles

Alternative Parents

Substituents

Coumarin
3-phenylpyrrole
Benzopyran
Isoquinoline
Phenol ester
1-benzopyran
Indolizine
Pyrrolopyridine
Tricarboxylic acid or derivatives
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Pyridine
Monocyclic benzene moiety
Heteroaromatic compound
Lactone
Carboxylic acid ester
Azacycle
Oxacycle
Carboxylic acid derivative
Ether
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organonitrogen compound
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	4.62	ALOGPS
logP	3.47	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	137.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	163.27 m³·mol⁻¹	ChemAxon
Polarizability	64.45 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9852127

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 17-(acetyloxy)-12-[3-(acetyloxy)-4-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-7-yl acetate (NP0204271)

MOL for NP0204271 (17-(acetyloxy)-12-[3-(acetyloxy)-4-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-7-yl acetate)

3D MOL for NP0204271 (17-(acetyloxy)-12-[3-(acetyloxy)-4-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-7-yl acetate)

3D SDF for NP0204271 (17-(acetyloxy)-12-[3-(acetyloxy)-4-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-7-yl acetate)

3D-SDF for NP0204271 (17-(acetyloxy)-12-[3-(acetyloxy)-4-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-7-yl acetate)

PDB for NP0204271 (17-(acetyloxy)-12-[3-(acetyloxy)-4-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-7-yl acetate)

3D PDB for NP0204271 (17-(acetyloxy)-12-[3-(acetyloxy)-4-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-7-yl acetate)

SMILES for NP0204271 (17-(acetyloxy)-12-[3-(acetyloxy)-4-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-7-yl acetate)

INCHI for NP0204271 (17-(acetyloxy)-12-[3-(acetyloxy)-4-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-7-yl acetate)

Structure for NP0204271 (17-(acetyloxy)-12-[3-(acetyloxy)-4-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-7-yl acetate)

3D Structure for NP0204271 (17-(acetyloxy)-12-[3-(acetyloxy)-4-methoxyphenyl]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-7-yl acetate)