NP-MRD: Showing NP-Card for 30-ethyl-14,17,23,32-tetrahydroxy-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-en-1-yl)-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriaconta-13,16,22,31-tetraene-2,5,8,11,20,26,29-heptone (NP0281008)

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Record Information

Version

1.0

Created at

2022-09-09 07:06:26 UTC

Updated at

2022-09-09 07:06:26 UTC

NP-MRD ID

NP0281008

Secondary Accession Numbers

None

Natural Product Identification

Common Name

30-ethyl-14,17,23,32-tetrahydroxy-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-en-1-yl)-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriaconta-13,16,22,31-tetraene-2,5,8,11,20,26,29-heptone

Description

30-Ethyl-14,17,23,32-tetrahydroxy-1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-en-1-yl)-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriaconta-13,16,22,31-tetraene-2,5,8,11,20,26,29-heptone belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 30-ethyl-14,17,23,32-tetrahydroxy-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-en-1-yl)-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriaconta-13,16,22,31-tetraene-2,5,8,11,20,26,29-heptone is found in Tolypocladium inflatum. 30-Ethyl-14,17,23,32-tetrahydroxy-1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-en-1-yl)-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriaconta-13,16,22,31-tetraene-2,5,8,11,20,26,29-heptone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004231522412D          

 84 84  0  0  0  0            999 V2000
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M  END


  Mrv1533004231522412D          

 84 84  0  0  0  0            999 V2000
   -0.8657    2.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3928    1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876    1.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9234    3.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5203    3.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406    3.0762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    3.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440    4.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    3.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108    4.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    5.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    6.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    5.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074    3.3110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    2.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    3.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    4.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    3.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    2.6256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468    2.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    2.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    3.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764    4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    4.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4560    4.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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
  8  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
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  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
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 55 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 68 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
  3 80  1  0  0  0  0
 80 81  2  0  0  0  0
 64 82  1  0  0  0  0
 82 83  1  0  0  0  0
 82 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281008

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1NC(=O)C(CC(C)CC=CC)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C62H111N11O11/c1-25-27-28-41(15)33-47-55(77)65-44(26-2)58(80)67(18)34-50(74)68(19)45(29-35(3)4)56(78)66-51(39(11)12)61(83)69(20)46(30-36(5)6)54(76)63-42(16)53(75)64-43(17)57(79)71(22)48(31-37(7)8)59(81)72(23)49(32-38(9)10)60(82)73(24)52(40(13)14)62(84)70(47)21/h25,27,35-49,51-52H,26,28-34H2,1-24H3,(H,63,76)(H,64,75)(H,65,77)(H,66,78)

> <INCHI_KEY>
GNGBSKIQPUCELM-UHFFFAOYSA-N

> <FORMULA>
C62H111N11O11

> <MOLECULAR_WEIGHT>
1186.636

> <EXACT_MASS>
1185.846453438

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
195

> <JCHEM_AVERAGE_POLARIZABILITY>
130.96954923205286

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-en-1-yl)-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.635107204333335

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.25602594372138

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847181943964527

> <JCHEM_PKA_STRONGEST_BASIC>
-2.213843376342298

> <JCHEM_POLAR_SURFACE_AREA>
258.57

> <JCHEM_REFRACTIVITY>
325.85720000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
30-ethyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-en-1-yl)-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -1.616   5.121   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.910   3.752   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.628   3.679   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.811  -0.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.628  -2.139   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.910  -2.212   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.461  -3.434   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.755  -4.803   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.588  -6.099   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.783  -4.876   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.999  -3.361   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.007  -2.197   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.145  -4.894   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.228  -6.131   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.546  -5.534   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.692  -7.067   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.438  -7.960   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.584  -9.493   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.037  -7.320   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       5.801  -4.641   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       6.020  -3.116   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.752  -5.851   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.180  -7.281   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.277  -5.632   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.229  -6.842   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.656  -8.272   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.608  -9.483   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.132  -8.491   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       8.849  -4.202   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       8.209  -2.801   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.304  -4.706   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.596  -6.218   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.468  -3.697   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.924  -4.201   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      11.177  -2.185   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      12.673  -1.822   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.736  -2.937   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      13.107  -0.345   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.604   0.019   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      12.045   0.770   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      13.107   1.885   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      14.604   1.521   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      12.673   3.362   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.736   4.477   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.233   4.114   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      16.296   5.228   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.667   2.636   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0      11.177   3.725   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       9.881   2.893   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.468   5.237   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      12.924   5.741   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      10.304   6.246   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0       8.849   5.742   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0       8.277   7.172   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       9.229   8.382   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       6.752   7.391   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       6.180   8.821   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       7.132  10.031   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       6.560  11.461   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       8.656   9.812   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0       5.801   6.181   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0       6.020   4.656   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       4.546   7.074   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       4.692   8.607   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       3.145   6.434   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0       2.999   4.901   0.000  0.00  0.00           N+0
HETATM   79  C   UNK     0       4.007   3.737   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       1.461   4.974   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       0.755   6.343   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      10.596   7.758   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       9.801   9.077   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      12.051   8.262   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   80                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    7   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   55   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   82                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   73                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   68   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78    3   81                                                  
CONECT   81   80                                                            
CONECT   82   64   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  168    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₂H₁₁₁N₁₁O₁₁

Average Mass

1186.6360 Da

Monoisotopic Mass

1185.84645 Da

IUPAC Name

30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-en-1-yl)-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone

Traditional Name

30-ethyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-en-1-yl)-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone

CAS Registry Number

Not Available

SMILES

CCC1NC(=O)C(CC(C)CC=CC)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C

InChI Identifier

InChI=1S/C62H111N11O11/c1-25-27-28-41(15)33-47-55(77)65-44(26-2)58(80)67(18)34-50(74)68(19)45(29-35(3)4)56(78)66-51(39(11)12)61(83)69(20)46(30-36(5)6)54(76)63-42(16)53(75)64-43(17)57(79)71(22)48(31-37(7)8)59(81)72(23)49(32-38(9)10)60(82)73(24)52(40(13)14)62(84)70(47)21/h25,27,35-49,51-52H,26,28-34H2,1-24H3,(H,63,76)(H,64,75)(H,65,77)(H,66,78)

InChI Key

GNGBSKIQPUCELM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tolypocladium inflatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Lactam
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	4.46	ALOGPS
logP	4.64	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	258.57 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	325.86 m³·mol⁻¹	ChemAxon
Polarizability	130.97 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	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

73167392

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 30-ethyl-14,17,23,32-tetrahydroxy-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-en-1-yl)-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriaconta-13,16,22,31-tetraene-2,5,8,11,20,26,29-heptone (NP0281008)

MOL for NP0281008 (30-ethyl-14,17,23,32-tetrahydroxy-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-en-1-yl)-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriaconta-13,16,22,31-tetraene-2,5,8,11,20,26,29-heptone)

3D MOL for NP0281008 (30-ethyl-14,17,23,32-tetrahydroxy-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-en-1-yl)-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriaconta-13,16,22,31-tetraene-2,5,8,11,20,26,29-heptone)

3D SDF for NP0281008 (30-ethyl-14,17,23,32-tetrahydroxy-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-en-1-yl)-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriaconta-13,16,22,31-tetraene-2,5,8,11,20,26,29-heptone)

3D-SDF for NP0281008 (30-ethyl-14,17,23,32-tetrahydroxy-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-en-1-yl)-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriaconta-13,16,22,31-tetraene-2,5,8,11,20,26,29-heptone)

PDB for NP0281008 (30-ethyl-14,17,23,32-tetrahydroxy-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-en-1-yl)-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriaconta-13,16,22,31-tetraene-2,5,8,11,20,26,29-heptone)

3D PDB for NP0281008 (30-ethyl-14,17,23,32-tetrahydroxy-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-en-1-yl)-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriaconta-13,16,22,31-tetraene-2,5,8,11,20,26,29-heptone)

SMILES for NP0281008 (30-ethyl-14,17,23,32-tetrahydroxy-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-en-1-yl)-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriaconta-13,16,22,31-tetraene-2,5,8,11,20,26,29-heptone)

INCHI for NP0281008 (30-ethyl-14,17,23,32-tetrahydroxy-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-en-1-yl)-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriaconta-13,16,22,31-tetraene-2,5,8,11,20,26,29-heptone)

Structure for NP0281008 (30-ethyl-14,17,23,32-tetrahydroxy-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-en-1-yl)-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriaconta-13,16,22,31-tetraene-2,5,8,11,20,26,29-heptone)

3D Structure for NP0281008 (30-ethyl-14,17,23,32-tetrahydroxy-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-en-1-yl)-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriaconta-13,16,22,31-tetraene-2,5,8,11,20,26,29-heptone)