NP-MRD: Showing NP-Card for 11-benzyl-4,18,25-trimethyl-8-(2-methylpropyl)-22-(sec-butyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.1²,⁵.1¹²,¹⁵.1¹⁶,¹⁹]dotriaconta-1(28),2(32),6,9,12(31),14,16(30),20,23,26(29)-decaene-6,9,20,23-tetrol (NP0227010)

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Record Information

Version

2.0

Created at

2022-09-06 06:12:59 UTC

Updated at

2022-09-06 06:12:59 UTC

NP-MRD ID

NP0227010

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-benzyl-4,18,25-trimethyl-8-(2-methylpropyl)-22-(sec-butyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.1²,⁵.1¹²,¹⁵.1¹⁶,¹⁹]dotriaconta-1(28),2(32),6,9,12(31),14,16(30),20,23,26(29)-decaene-6,9,20,23-tetrol

Description

11-Benzyl-22-(butan-2-yl)-4,18,25-trimethyl-8-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.1²,⁵.1¹²,¹⁵.1¹⁶,¹⁹]Dotriaconta-1(28),2(32),6,9,12(31),14,16(30),20,23,26(29)-decaene-6,9,20,23-tetrol belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 11-benzyl-4,18,25-trimethyl-8-(2-methylpropyl)-22-(sec-butyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.1²,⁵.1¹²,¹⁵.1¹⁶,¹⁹]dotriaconta-1(28),2(32),6,9,12(31),14,16(30),20,23,26(29)-decaene-6,9,20,23-tetrol is found in Lissoclinum patella. 11-Benzyl-22-(butan-2-yl)-4,18,25-trimethyl-8-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.1²,⁵.1¹²,¹⁵.1¹⁶,¹⁹]Dotriaconta-1(28),2(32),6,9,12(31),14,16(30),20,23,26(29)-decaene-6,9,20,23-tetrol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171519242D          

 54 59  0  0  0  0            999 V2000
    6.9865   -1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4632   -0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6679    0.9115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3215    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2123   -0.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1934    1.5402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0115    1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1137    2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 13  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 53 54  2  0  0  0  0
M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
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    4.5536   -1.9748    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595   -4.0337    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8128   -3.1919    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0
  9 10  1  0
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 53  5  1  0
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  4 61  1  0
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 13 67  1  1
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 35 89  1  0
 35 90  1  0
 36 91  1  0
 39 92  1  1
 43 93  1  6
 44 94  1  0
 44 95  1  0
 44 96  1  0
 46 97  1  0
 50 98  1  1
 51 99  1  0
 51100  1  0
 51101  1  0
 52102  1  0
M  END


  Mrv1533004171519242D          

 54 59  0  0  0  0            999 V2000
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    6.8803   -0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4632   -0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0124    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679    0.9115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3215    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2123   -0.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0842    0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1934    1.5402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0115    1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4031    0.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8186    0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3286    2.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1137    2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1152    3.4866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3310    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5200    5.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3378    5.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412    5.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6589    5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9733    4.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4699    4.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521    4.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989    4.5890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0927    5.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7481    5.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3310    5.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248    6.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8803    7.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7740    7.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419    6.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6756    5.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0220    5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312    6.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501    4.5945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320    4.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    5.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    5.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    6.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149    3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298    3.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283    2.6481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    3.0712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    1.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    1.5457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954    0.2265    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
  3  4  1  0  0  0  0
  3  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 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  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 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
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 45 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
 52 53  1  0  0  0  0
  5 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0227010

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C2N=C(OC2C)C2=CSC(=N2)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C2N=C(OC2C)C2=CSC(=N2)C(C)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H48N8O6S2/c1-8-19(4)28-32(48)39-20(5)37-42-26(16-53-37)35-45-29(21(6)51-35)33(49)40-24(14-18(2)3)31(47)41-25(15-23-12-10-9-11-13-23)38-43-27(17-54-38)36-46-30(22(7)52-36)34(50)44-28/h9-13,16-22,24-25,28-30H,8,14-15H2,1-7H3,(H,39,48)(H,40,49)(H,41,47)(H,44,50)

> <INCHI_KEY>
PLJBTZRDLFXOBO-UHFFFAOYSA-N

> <FORMULA>
C38H48N8O6S2

> <MOLECULAR_WEIGHT>
776.97

> <EXACT_MASS>
776.313823646

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
82.58874731937107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-benzyl-22-(butan-2-yl)-4,18,25-trimethyl-8-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.1²,⁵.1¹²,¹⁵.1¹⁶,¹⁹]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.708498262333334

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.481985142946979

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.022025867282405

> <JCHEM_PKA_STRONGEST_BASIC>
0.23920853224445315

> <JCHEM_POLAR_SURFACE_AREA>
185.35999999999999

> <JCHEM_REFRACTIVITY>
201.51700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-benzyl-4,18,25-trimethyl-8-(2-methylpropyl)-22-(sec-butyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.1²,⁵.1¹²,¹⁵.1¹⁶,¹⁹]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      13.041  -2.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.843  -1.353   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.421  -0.761   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.198  -1.696   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.223   0.766   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      12.447   1.702   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      13.667   0.762   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.463  -0.765   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.091   1.349   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      15.294   2.875   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      16.822   3.073   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.552   1.734   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      16.461   0.647   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.700  -0.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.413   4.495   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.879   4.968   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0      18.882   6.508   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0      17.418   6.939   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      16.478   5.718   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      16.831   8.362   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.771   9.582   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.297   9.379   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.237  10.599   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.763  10.395   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.350   8.971   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.410   7.751   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.884   7.955   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      15.305   8.566   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      15.106  10.093   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.330  11.029   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.685  10.685   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.486  12.212   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.710  13.148   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.512  14.675   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.132  12.556   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      12.461   9.750   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      11.241  10.690   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.445  12.216   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.817  10.103   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       9.614   8.576   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       8.086   8.378   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.355   9.718   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.446  10.804   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.208  12.326   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.494   6.956   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.029   6.483   0.000  0.00  0.00           C+0
HETATM   47  S   UNK     0       6.026   4.943   0.000  0.00  0.00           S+0
HETATM   48  C   UNK     0       7.490   4.513   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       8.430   5.733   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       8.077   3.089   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.137   1.869   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       9.603   2.885   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       9.802   1.358   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.578   0.423   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   53                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13                                                            
CONECT   15   11   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   15                                                       
CONECT   20   18   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   20   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   39   44                                                  
CONECT   44   43                                                            
CONECT   45   41   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48   45                                                       
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52    5   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₈N₈O₆S₂

Average Mass

776.9700 Da

Monoisotopic Mass

776.31382 Da

IUPAC Name

11-benzyl-22-(butan-2-yl)-4,18,25-trimethyl-8-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.1²,⁵.1¹²,¹⁵.1¹⁶,¹⁹]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C2N=C(OC2C)C2=CSC(=N2)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C2N=C(OC2C)C2=CSC(=N2)C(C)NC1=O

InChI Identifier

InChI=1S/C38H48N8O6S2/c1-8-19(4)28-32(48)39-20(5)37-42-26(16-53-37)35-45-29(21(6)51-35)33(49)40-24(14-18(2)3)31(47)41-25(15-23-12-10-9-11-13-23)38-43-27(17-54-38)36-46-30(22(7)52-36)34(50)44-28/h9-13,16-22,24-25,28-30H,8,14-15H2,1-7H3,(H,39,48)(H,40,49)(H,41,47)(H,44,50)

InChI Key

PLJBTZRDLFXOBO-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

Species Name	Source	Reference
Lissoclinum patella	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Monocyclic benzene moiety
Benzenoid
Azole
Oxazoline
Heteroaromatic compound
Thiazole
Cyclic carboximidic acid
Polyol
Oxacycle
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
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	4.35	ALOGPS
logP	4.71	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.02	ChemAxon
pKa (Strongest Basic)	0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	185.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	201.52 m³·mol⁻¹	ChemAxon
Polarizability	82.59 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

73999862

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-benzyl-4,18,25-trimethyl-8-(2-methylpropyl)-22-(sec-butyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.1²,⁵.1¹²,¹⁵.1¹⁶,¹⁹]dotriaconta-1(28),2(32),6,9,12(31),14,16(30),20,23,26(29)-decaene-6,9,20,23-tetrol (NP0227010)

MOL for NP0227010 (11-benzyl-4,18,25-trimethyl-8-(2-methylpropyl)-22-(sec-butyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.1²,⁵.1¹²,¹⁵.1¹⁶,¹⁹]dotriaconta-1(28),2(32),6,9,12(31),14,16(30),20,23,26(29)-decaene-6,9,20,23-tetrol)

3D MOL for NP0227010 (11-benzyl-4,18,25-trimethyl-8-(2-methylpropyl)-22-(sec-butyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.1²,⁵.1¹²,¹⁵.1¹⁶,¹⁹]dotriaconta-1(28),2(32),6,9,12(31),14,16(30),20,23,26(29)-decaene-6,9,20,23-tetrol)

3D SDF for NP0227010 (11-benzyl-4,18,25-trimethyl-8-(2-methylpropyl)-22-(sec-butyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.1²,⁵.1¹²,¹⁵.1¹⁶,¹⁹]dotriaconta-1(28),2(32),6,9,12(31),14,16(30),20,23,26(29)-decaene-6,9,20,23-tetrol)

3D-SDF for NP0227010 (11-benzyl-4,18,25-trimethyl-8-(2-methylpropyl)-22-(sec-butyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.1²,⁵.1¹²,¹⁵.1¹⁶,¹⁹]dotriaconta-1(28),2(32),6,9,12(31),14,16(30),20,23,26(29)-decaene-6,9,20,23-tetrol)

PDB for NP0227010 (11-benzyl-4,18,25-trimethyl-8-(2-methylpropyl)-22-(sec-butyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.1²,⁵.1¹²,¹⁵.1¹⁶,¹⁹]dotriaconta-1(28),2(32),6,9,12(31),14,16(30),20,23,26(29)-decaene-6,9,20,23-tetrol)

3D PDB for NP0227010 (11-benzyl-4,18,25-trimethyl-8-(2-methylpropyl)-22-(sec-butyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.1²,⁵.1¹²,¹⁵.1¹⁶,¹⁹]dotriaconta-1(28),2(32),6,9,12(31),14,16(30),20,23,26(29)-decaene-6,9,20,23-tetrol)

SMILES for NP0227010 (11-benzyl-4,18,25-trimethyl-8-(2-methylpropyl)-22-(sec-butyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.1²,⁵.1¹²,¹⁵.1¹⁶,¹⁹]dotriaconta-1(28),2(32),6,9,12(31),14,16(30),20,23,26(29)-decaene-6,9,20,23-tetrol)

INCHI for NP0227010 (11-benzyl-4,18,25-trimethyl-8-(2-methylpropyl)-22-(sec-butyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.1²,⁵.1¹²,¹⁵.1¹⁶,¹⁹]dotriaconta-1(28),2(32),6,9,12(31),14,16(30),20,23,26(29)-decaene-6,9,20,23-tetrol)

Structure for NP0227010 (11-benzyl-4,18,25-trimethyl-8-(2-methylpropyl)-22-(sec-butyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.1²,⁵.1¹²,¹⁵.1¹⁶,¹⁹]dotriaconta-1(28),2(32),6,9,12(31),14,16(30),20,23,26(29)-decaene-6,9,20,23-tetrol)

3D Structure for NP0227010 (11-benzyl-4,18,25-trimethyl-8-(2-methylpropyl)-22-(sec-butyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octaazapentacyclo[24.2.1.1²,⁵.1¹²,¹⁵.1¹⁶,¹⁹]dotriaconta-1(28),2(32),6,9,12(31),14,16(30),20,23,26(29)-decaene-6,9,20,23-tetrol)