NP-MRD: Showing NP-Card for 5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate (NP0198079)

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Record Information

Version

2.0

Created at

2022-09-04 16:27:45 UTC

Updated at

2022-09-04 16:27:46 UTC

NP-MRD ID

NP0198079

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate

Description

5-Hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]Henicosa-4(9),5,7,16,19-pentaen-15-yl 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Based on a literature review very few articles have been published on 5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]Henicosa-4(9),5,7,16,19-pentaen-15-yl 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042218272D          

 43 47  0  0  0  0            999 V2000
   -4.3403   -3.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 43  1  0  0  0  0
 16 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042218272D          

 43 47  0  0  0  0            999 V2000
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    2.6330   -1.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -1.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -2.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -3.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348   -3.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400   -4.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3443   -4.7410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054   -4.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994   -5.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801   -5.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -5.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -6.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -7.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589   -7.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870   -8.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986   -8.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -7.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774   -6.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -5.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931   -5.4595    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319   -6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -4.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572   -4.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592   -4.2908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716   -3.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 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
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  0  0  0  0
 21 43  1  0  0  0  0
 16 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198079

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC12CC3=COC=CC(OC(=O)C(C)C(O)C(C)C(=O)C(C)=CC)C3N1C(=O)C1(CC3=CC=CC(O)=C3N1C2=O)SC

> <INCHI_IDENTIFIER>
InChI=1S/C31H36N2O8S2/c1-7-16(2)25(35)17(3)26(36)18(4)27(37)41-22-11-12-40-15-20-14-31(43-6)28(38)32-23-19(9-8-10-21(23)34)13-30(32,42-5)29(39)33(31)24(20)22/h7-12,15,17-18,22,24,26,34,36H,13-14H2,1-6H3

> <INCHI_KEY>
QRBLNDFKPJFNFP-UHFFFAOYSA-N

> <FORMULA>
C31H36N2O8S2

> <MOLECULAR_WEIGHT>
628.76

> <EXACT_MASS>
628.191308475

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
62.56614792700219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-4,6,8,16,19-pentaen-15-yl 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate

> <JCHEM_LOGP>
4.556002985999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.264517716010392

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.528527788385368

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1198159560030057

> <JCHEM_POLAR_SURFACE_AREA>
133.68

> <JCHEM_REFRACTIVITY>
165.1602

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-4,6,8,16,19-pentaen-15-yl 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.102  -6.372   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.768  -5.602   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.435  -6.372   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.435  -7.912   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.101  -5.602   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.101  -4.062   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.767  -6.372   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.767  -7.912   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.434  -5.602   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.434  -4.062   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.100  -6.372   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.100  -7.912   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.234  -5.602   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.234  -4.062   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.568  -6.372   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.901  -5.602   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.786  -4.066   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.915  -3.019   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.438  -3.249   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.208  -4.582   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.645  -6.016   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.532  -7.275   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.608  -8.507   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0       8.109  -8.850   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0       9.157  -7.721   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.906 -10.018   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.363 -10.516   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       5.746 -11.031   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       5.723 -12.571   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.852 -13.619   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.323 -13.165   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.509 -15.120   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.037 -15.574   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.909 -14.527   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.251 -13.025   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.365 -11.766   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.288 -10.534   0.000  0.00  0.00           C+0
HETATM   38  S   UNK     0       2.787 -10.191   0.000  0.00  0.00           S+0
HETATM   39  C   UNK     0       1.740 -11.320   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.991  -9.023   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.534  -8.525   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0       5.151  -8.010   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       5.174  -6.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   43                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   43                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26   42                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   37                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   29   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   28   38   40                                             
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   23   43                                                  
CONECT   43   42   21   16                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Value	Source
5-Hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0,.0,.0,]henicosa-4(9),5,7,16,19-pentaen-15-yl 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoic acid	Generator
5-Hydroxy-1,11-bis(methylsulphanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0,.0,.0,]henicosa-4(9),5,7,16,19-pentaen-15-yl 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate	Generator
5-Hydroxy-1,11-bis(methylsulphanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0,.0,.0,]henicosa-4(9),5,7,16,19-pentaen-15-yl 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoic acid	Generator

Chemical Formula

C₃₁H₃₆N₂O₈S₂

Average Mass

628.7600 Da

Monoisotopic Mass

628.19131 Da

IUPAC Name

5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-4,6,8,16,19-pentaen-15-yl 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate

Traditional Name

5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-4,6,8,16,19-pentaen-15-yl 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate

CAS Registry Number

Not Available

SMILES

CSC12CC3=COC=CC(OC(=O)C(C)C(O)C(C)C(=O)C(C)=CC)C3N1C(=O)C1(CC3=CC=CC(O)=C3N1C2=O)SC

InChI Identifier

InChI=1S/C31H36N2O8S2/c1-7-16(2)25(35)17(3)26(36)18(4)27(37)41-22-11-12-40-15-20-14-31(43-6)28(38)32-23-19(9-8-10-21(23)34)13-30(32,42-5)29(39)33(31)24(20)22/h7-12,15,17-18,22,24,26,34,36H,13-14H2,1-6H3

InChI Key

QRBLNDFKPJFNFP-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 indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxylic acids and derivatives

Alternative Parents

Substituents

Indolecarboxylic acid derivative
Alpha-amino acid or derivatives
Thiodioxopiperazine
2,5-dioxopiperazine
Dioxopiperazine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
B'-hydroxy-alpha,beta-unsaturated-ketone
N-alkylpiperazine
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Piperazine
Hydroxy acid
1,4-diazinane
Beta-hydroxy ketone
Alpha,beta-unsaturated ketone
Tertiary carboxylic acid amide
Pyrrolidine
Enone
Acryloyl-group
Secondary alcohol
Lactam
Ketone
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Dialkylthioether
Sulfenyl compound
Hemithioaminal
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	4.56	ChemAxon
pKa (Strongest Acidic)	8.53	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	133.68 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	165.16 m³·mol⁻¹	ChemAxon
Polarizability	62.57 Å³	ChemAxon
Number of Rings	5	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

163086670

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate (NP0198079)

MOL for NP0198079 (5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

3D MOL for NP0198079 (5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

3D SDF for NP0198079 (5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

3D-SDF for NP0198079 (5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

PDB for NP0198079 (5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

3D PDB for NP0198079 (5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

SMILES for NP0198079 (5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

INCHI for NP0198079 (5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

Structure for NP0198079 (5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

3D Structure for NP0198079 (5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-4,6,8,16,19-pentaen-15-yl 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)