NP-MRD: Showing NP-Card for (2s,5s,8s,11s,14s,15s)-5-benzyl-4,17-dihydroxy-8,11-diisopropyl-2,6,9,14,15-pentamethyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione (NP0253753)

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Record Information

Version

2.0

Created at

2022-09-07 17:43:09 UTC

Updated at

2022-09-07 17:43:09 UTC

NP-MRD ID

NP0253753

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,5s,8s,11s,14s,15s)-5-benzyl-4,17-dihydroxy-8,11-diisopropyl-2,6,9,14,15-pentamethyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione

Description

(2S,5S,8S,11S,14S,15S)-5-benzyl-4,17-dihydroxy-2,6,9,14,15-pentamethyl-8,11-bis(propan-2-yl)-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]Henicosa-1(21),3,16,18-tetraene-7,10,13-trione belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on (2S,5S,8S,11S,14S,15S)-5-benzyl-4,17-dihydroxy-2,6,9,14,15-pentamethyl-8,11-bis(propan-2-yl)-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]Henicosa-1(21),3,16,18-tetraene-7,10,13-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072219432D          

 44 46  0  0  1  0            999 V2000
   10.0070    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3730    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 43  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309072219432D          

 44 46  0  0  1  0            999 V2000
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    7.7821   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3607   -1.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662   -1.1535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5857   -1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5977   -0.4154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1677    0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726   -0.0489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6502    0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955    1.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098    0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    1.4248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    2.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7599    1.8847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697    3.0024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1019    3.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    3.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4053    2.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    3.7285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8057    4.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4510    5.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3286    5.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9739    6.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7417    6.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641    5.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2188    4.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6959    3.4266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3413    3.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184    2.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730    2.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5862    2.3089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2315    2.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9993    2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090    3.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    1.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0633    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    1.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1217    1.7051    0.0000 O   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
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 13 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  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  4 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0253753

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1OC(=O)[C@@H](C)[C@H](C)N=C(O)C2=CSC(=N2)[C@H](C)N=C(O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H45N5O6S/c1-17(2)25-30(40)36(8)24(15-22-13-11-10-12-14-22)28(39)34-21(7)29-35-23(16-44-29)27(38)33-20(6)19(5)32(42)43-26(18(3)4)31(41)37(25)9/h10-14,16-21,24-26H,15H2,1-9H3,(H,33,38)(H,34,39)/t19-,20-,21-,24-,25-,26-/m0/s1

> <INCHI_KEY>
HCDWKPJRUMSHJR-SZNYPHRRSA-N

> <FORMULA>
C32H45N5O6S

> <MOLECULAR_WEIGHT>
627.8

> <EXACT_MASS>
627.309055363

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
65.9460811227236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,8S,11S)-5-benzyl-4,17-dihydroxy-2,6,9,14,15-pentamethyl-8,11-bis(propan-2-yl)-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione

> <JCHEM_LOGP>
4.6009640869070445

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.036276630520144

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3505210747278396

> <JCHEM_PKA_STRONGEST_BASIC>
4.5367919634821785

> <JCHEM_POLAR_SURFACE_AREA>
144.98999999999998

> <JCHEM_REFRACTIVITY>
167.13060000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,8S,11S)-5-benzyl-4,17-dihydroxy-8,11-diisopropyl-2,6,9,14,15-pentamethyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      18.680   1.154   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.496   0.168   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.758  -1.349   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.051   0.700   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.780  -0.406   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.527  -1.925   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.607  -3.022   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.004  -2.153   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.293  -3.520   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.316  -0.776   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.380   0.338   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      10.776  -0.091   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      10.547   1.432   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.752   2.391   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.114   1.995   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.672   1.455   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0       6.712   2.660   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0       7.452   4.082   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       8.885   3.518   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       7.223   5.605   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.790   6.168   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       8.428   6.564   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       9.861   6.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.090   4.477   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.066   6.960   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.837   8.483   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.042   9.442   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.813  10.965   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.018  11.925   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.451  11.361   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.680   9.838   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.475   8.879   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      12.499   6.396   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      13.704   7.356   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.728   4.873   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.523   3.914   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.161   4.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.365   5.269   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.799   4.706   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.137   6.792   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      14.389   2.787   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      13.185   1.828   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.823   2.223   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.027   3.183   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   43                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   15                                                       
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   25   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   37   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    4   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₅N₅O₆S

Average Mass

627.8000 Da

Monoisotopic Mass

627.30906 Da

IUPAC Name

(2S,5S,8S,11S)-5-benzyl-4,17-dihydroxy-2,6,9,14,15-pentamethyl-8,11-bis(propan-2-yl)-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione

Traditional Name

(2S,5S,8S,11S)-5-benzyl-4,17-dihydroxy-8,11-diisopropyl-2,6,9,14,15-pentamethyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1OC(=O)[C@@H](C)[C@H](C)N=C(O)C2=CSC(=N2)[C@H](C)N=C(O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N(C)C1=O

InChI Identifier

InChI=1S/C32H45N5O6S/c1-17(2)25-30(40)36(8)24(15-22-13-11-10-12-14-22)28(39)34-21(7)29-35-23(16-44-29)27(38)33-20(6)19(5)32(42)43-26(18(3)4)31(41)37(25)9/h10-14,16-21,24-26H,15H2,1-9H3,(H,33,38)(H,34,39)/t19-,20-,21-,24-,25-,26-/m0/s1

InChI Key

HCDWKPJRUMSHJR-SZNYPHRRSA-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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Azole
Heteroaromatic compound
Cyclic carboximidic acid
Thiazole
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Organooxygen compound
Organic nitrogen compound
Organonitrogen 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	4.6	ChemAxon
pKa (Strongest Acidic)	2.35	ChemAxon
pKa (Strongest Basic)	4.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	144.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	167.13 m³·mol⁻¹	ChemAxon
Polarizability	65.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

163034513

PDB ID

Not Available

ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (2s,5s,8s,11s,14s,15s)-5-benzyl-4,17-dihydroxy-8,11-diisopropyl-2,6,9,14,15-pentamethyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione (NP0253753)

MOL for NP0253753 ((2s,5s,8s,11s,14s,15s)-5-benzyl-4,17-dihydroxy-8,11-diisopropyl-2,6,9,14,15-pentamethyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

3D MOL for NP0253753 ((2s,5s,8s,11s,14s,15s)-5-benzyl-4,17-dihydroxy-8,11-diisopropyl-2,6,9,14,15-pentamethyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

3D SDF for NP0253753 ((2s,5s,8s,11s,14s,15s)-5-benzyl-4,17-dihydroxy-8,11-diisopropyl-2,6,9,14,15-pentamethyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

3D-SDF for NP0253753 ((2s,5s,8s,11s,14s,15s)-5-benzyl-4,17-dihydroxy-8,11-diisopropyl-2,6,9,14,15-pentamethyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

PDB for NP0253753 ((2s,5s,8s,11s,14s,15s)-5-benzyl-4,17-dihydroxy-8,11-diisopropyl-2,6,9,14,15-pentamethyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

3D PDB for NP0253753 ((2s,5s,8s,11s,14s,15s)-5-benzyl-4,17-dihydroxy-8,11-diisopropyl-2,6,9,14,15-pentamethyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

SMILES for NP0253753 ((2s,5s,8s,11s,14s,15s)-5-benzyl-4,17-dihydroxy-8,11-diisopropyl-2,6,9,14,15-pentamethyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

INCHI for NP0253753 ((2s,5s,8s,11s,14s,15s)-5-benzyl-4,17-dihydroxy-8,11-diisopropyl-2,6,9,14,15-pentamethyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

Structure for NP0253753 ((2s,5s,8s,11s,14s,15s)-5-benzyl-4,17-dihydroxy-8,11-diisopropyl-2,6,9,14,15-pentamethyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

3D Structure for NP0253753 ((2s,5s,8s,11s,14s,15s)-5-benzyl-4,17-dihydroxy-8,11-diisopropyl-2,6,9,14,15-pentamethyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)