NP-MRD: Showing NP-Card for 15-benzyl-1,7-dihydroxy-3,5,11,12-tetramethyl-9-({4-[(3-methylbut-3-en-1-yl)oxy]phenyl}methyl)-6-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone (NP0228352)

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Record Information

Version

2.0

Created at

2022-09-06 07:58:32 UTC

Updated at

2022-09-06 07:58:32 UTC

NP-MRD ID

NP0228352

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-benzyl-1,7-dihydroxy-3,5,11,12-tetramethyl-9-({4-[(3-methylbut-3-en-1-yl)oxy]phenyl}methyl)-6-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone

Description

15-Benzyl-6-(butan-2-yl)-1,7-dihydroxy-3,5,11,12-tetramethyl-9-({4-[(3-methylbut-3-en-1-yl)oxy]phenyl}methyl)-3H,4H,5H,6H,9H,10H,11H,12H,13H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone 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 15-benzyl-6-(butan-2-yl)-1,7-dihydroxy-3,5,11,12-tetramethyl-9-({4-[(3-methylbut-3-en-1-yl)oxy]phenyl}methyl)-3H,4H,5H,6H,9H,10H,11H,12H,13H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062209582D          

 55 58  0  0  0  0            999 V2000
   13.7044   -5.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2682   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6566   -4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4437   -4.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0075   -4.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830   -4.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7468   -3.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9222   -3.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4861   -2.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382   -1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6137   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1775   -0.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3904   -0.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1297    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5180    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0818    2.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    0.6143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9168   -0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    2.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6082    1.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8315    0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953    1.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5837   -1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345   -1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -0.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -1.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3259   -3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -3.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536   -2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781   -2.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1879   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996   -3.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124   -2.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4008   -2.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9646   -1.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615   -2.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6989   -2.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1351   -2.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 25  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 12 52  1  0  0  0  0
 52 53  2  0  0  0  0
 10 54  1  0  0  0  0
 54 55  2  0  0  0  0
  7 55  1  0  0  0  0
M  END

     RDKit          3D

112115  0  0  0  0  0  0  0  0999 V2000
    7.0482    2.5757    2.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1332    2.4645    1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4063    1.9973    2.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0734    2.8116    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4545    1.6170   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8863   -1.0346   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -1.3087   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231   -0.3752   -1.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   -0.6844   -1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424   -0.5393   -0.6731 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5078   -1.4163    0.4276 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -2.6018    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173   -3.1535    1.8774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -3.4453   -0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4684   -4.4071   -0.9220 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1517   -4.7992   -2.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -5.5005   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246   -6.1472   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633   -3.9749    0.1266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -5.2089   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -3.4051    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890   -4.1655    2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062209582D          

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 54 55  2  0  0  0  0
  7 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0228352

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N(C)C(=O)C(C)N=C(O)C2CCCN2C(=O)C(CC2=CC=CC=C2)OC(=O)C(C)N(C)C(=O)C(CC2=CC=C(OCCC(C)=C)C=C2)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H57N5O8/c1-9-27(4)36-38(49)44-33(24-31-17-19-32(20-18-31)54-23-21-26(2)3)40(51)45(7)29(6)42(53)55-35(25-30-14-11-10-12-15-30)41(52)47-22-13-16-34(47)37(48)43-28(5)39(50)46(36)8/h10-12,14-15,17-20,27-29,33-36H,2,9,13,16,21-25H2,1,3-8H3,(H,43,48)(H,44,49)

> <INCHI_KEY>
SDUUWTNLMDCMFD-UHFFFAOYSA-N

> <FORMULA>
C42H57N5O8

> <MOLECULAR_WEIGHT>
759.945

> <EXACT_MASS>
759.420713815

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
82.16919816318241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-benzyl-6-(butan-2-yl)-1,7-dihydroxy-3,5,11,12-tetramethyl-9-({4-[(3-methylbut-3-en-1-yl)oxy]phenyl}methyl)-3H,4H,5H,6H,9H,10H,11H,12H,13H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone

> <JCHEM_LOGP>
4.842287524037578

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.370564467981309

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9508243934449654

> <JCHEM_PKA_STRONGEST_BASIC>
5.084607668356109

> <JCHEM_POLAR_SURFACE_AREA>
161.64000000000001

> <JCHEM_REFRACTIVITY>
207.858

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
15-benzyl-1,7-dihydroxy-3,5,11,12-tetramethyl-9-({4-[(3-methylbut-3-en-1-yl)oxy]phenyl}methyl)-6-(sec-butyl)-3H,6H,9H,12H,15H,18H,19H,20H,20aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      25.582 -10.463   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.767  -9.156   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.492  -7.797   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.228  -9.208   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.414  -7.900   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      20.875  -7.952   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      20.061  -6.645   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.522  -6.696   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.707  -5.389   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.432  -4.030   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.618  -2.723   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.079  -2.775   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      15.265  -1.468   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      15.990  -0.109   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      17.529  -0.057   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.175   1.198   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.900   2.557   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.439   2.608   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.086   3.864   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.811   5.223   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      13.636   1.147   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      12.911  -0.212   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.822   2.454   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.547   3.812   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.283   2.402   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.469   3.709   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      10.558   1.044   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       9.019   0.992   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.205   2.299   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.294  -0.367   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.799  -0.737   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.690  -2.273   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.904  -2.803   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       9.108  -1.674   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       8.383  -3.033   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.844  -3.084   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.197  -4.340   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.472  -5.698   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.933  -5.750   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.208  -7.109   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.669  -7.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.855  -5.853   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.580  -4.494   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.119  -4.443   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.737  -4.288   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.551  -5.595   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.826  -6.954   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.090  -5.544   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.904  -6.851   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      13.815  -4.185   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      13.001  -2.878   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.354  -4.134   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      16.168  -5.441   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      19.971  -3.979   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.786  -5.286   0.000  0.00  0.00           C+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   55                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   54                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   52                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   30   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   37   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   12   53                                                  
CONECT   53   52                                                            
CONECT   54   10   55                                                       
CONECT   55   54    7                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₇N₅O₈

Average Mass

759.9450 Da

Monoisotopic Mass

759.42071 Da

IUPAC Name

15-benzyl-6-(butan-2-yl)-1,7-dihydroxy-3,5,11,12-tetramethyl-9-({4-[(3-methylbut-3-en-1-yl)oxy]phenyl}methyl)-3H,4H,5H,6H,9H,10H,11H,12H,13H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone

Traditional Name

15-benzyl-1,7-dihydroxy-3,5,11,12-tetramethyl-9-({4-[(3-methylbut-3-en-1-yl)oxy]phenyl}methyl)-6-(sec-butyl)-3H,6H,9H,12H,15H,18H,19H,20H,20aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone

CAS Registry Number

Not Available

SMILES

CCC(C)C1N(C)C(=O)C(C)N=C(O)C2CCCN2C(=O)C(CC2=CC=CC=C2)OC(=O)C(C)N(C)C(=O)C(CC2=CC=C(OCCC(C)=C)C=C2)N=C1O

InChI Identifier

InChI=1S/C42H57N5O8/c1-9-27(4)36-38(49)44-33(24-31-17-19-32(20-18-31)54-23-21-26(2)3)40(51)45(7)29(6)42(53)55-35(25-30-14-11-10-12-15-30)41(52)47-22-13-16-34(47)37(48)43-28(5)39(50)46(36)8/h10-12,14-15,17-20,27-29,33-36H,2,9,13,16,21-25H2,1,3-8H3,(H,43,48)(H,44,49)

InChI Key

SDUUWTNLMDCMFD-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 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
Alpha-amino acid ester
Macrolide
Macrolactam
Alpha-amino acid or derivatives
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Lactam
Lactone
Carboxylic acid ester
Carboxamide group
Carboxylic acid derivative
Oxacycle
Azacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	4.84	ChemAxon
pKa (Strongest Acidic)	1.95	ChemAxon
pKa (Strongest Basic)	5.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	161.64 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	207.86 m³·mol⁻¹	ChemAxon
Polarizability	82.17 Å³	ChemAxon
Number of Rings	4	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

163011526

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-benzyl-1,7-dihydroxy-3,5,11,12-tetramethyl-9-({4-[(3-methylbut-3-en-1-yl)oxy]phenyl}methyl)-6-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone (NP0228352)

MOL for NP0228352 (15-benzyl-1,7-dihydroxy-3,5,11,12-tetramethyl-9-({4-[(3-methylbut-3-en-1-yl)oxy]phenyl}methyl)-6-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone)

3D MOL for NP0228352 (15-benzyl-1,7-dihydroxy-3,5,11,12-tetramethyl-9-({4-[(3-methylbut-3-en-1-yl)oxy]phenyl}methyl)-6-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone)

3D SDF for NP0228352 (15-benzyl-1,7-dihydroxy-3,5,11,12-tetramethyl-9-({4-[(3-methylbut-3-en-1-yl)oxy]phenyl}methyl)-6-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone)

3D-SDF for NP0228352 (15-benzyl-1,7-dihydroxy-3,5,11,12-tetramethyl-9-({4-[(3-methylbut-3-en-1-yl)oxy]phenyl}methyl)-6-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone)

PDB for NP0228352 (15-benzyl-1,7-dihydroxy-3,5,11,12-tetramethyl-9-({4-[(3-methylbut-3-en-1-yl)oxy]phenyl}methyl)-6-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone)

3D PDB for NP0228352 (15-benzyl-1,7-dihydroxy-3,5,11,12-tetramethyl-9-({4-[(3-methylbut-3-en-1-yl)oxy]phenyl}methyl)-6-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone)

SMILES for NP0228352 (15-benzyl-1,7-dihydroxy-3,5,11,12-tetramethyl-9-({4-[(3-methylbut-3-en-1-yl)oxy]phenyl}methyl)-6-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone)

INCHI for NP0228352 (15-benzyl-1,7-dihydroxy-3,5,11,12-tetramethyl-9-({4-[(3-methylbut-3-en-1-yl)oxy]phenyl}methyl)-6-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone)

Structure for NP0228352 (15-benzyl-1,7-dihydroxy-3,5,11,12-tetramethyl-9-({4-[(3-methylbut-3-en-1-yl)oxy]phenyl}methyl)-6-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone)

3D Structure for NP0228352 (15-benzyl-1,7-dihydroxy-3,5,11,12-tetramethyl-9-({4-[(3-methylbut-3-en-1-yl)oxy]phenyl}methyl)-6-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclooctadecane-4,10,13,16-tetrone)