NP-MRD: Showing NP-Card for 14,17,23,32-tetrahydroxy-3,21,30-triisopropyl-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 (NP0186105)

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Record Information

Version

2.0

Created at

2022-09-04 01:48:23 UTC

Updated at

2022-09-04 01:48:23 UTC

NP-MRD ID

NP0186105

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14,17,23,32-tetrahydroxy-3,21,30-triisopropyl-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

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)-3,21,30-tris(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 cyclosporins. These are cyclic depsipeptides containing the cyclosporin backbone. 14,17,23,32-tetrahydroxy-3,21,30-triisopropyl-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. 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)-3,21,30-tris(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


  Mrv1533004241505142D          

 85 85  0  0  0  0            999 V2000
   -0.7297    5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516    4.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8657    2.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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M  END


  Mrv1533004241505142D          

 85 85  0  0  0  0            999 V2000
   -0.7297    5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516    4.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5061    1.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7894    1.8012    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
    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
    5.6764    4.1561    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
    6.6121    5.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0795    3.8857    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
    4.3979    2.3257    0.0000 C   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
    3.1074    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
    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
    1.0129    3.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933    3.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913    4.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587    2.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3822    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1604    2.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  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
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 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
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 49 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 62 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
  8 78  1  0  0  0  0
 78 79  2  0  0  0  0
 76 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 82  1  0  0  0  0
 58 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0186105

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=CCC(C)CC1N(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)C(=O)C(NC1=O)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C63H113N11O11/c1-26-27-28-42(16)33-47-57(79)66-51(39(10)11)61(83)68(19)34-50(75)69(20)45(29-35(2)3)56(78)67-52(40(12)13)62(84)70(21)46(30-36(4)5)55(77)64-43(17)54(76)65-44(18)58(80)72(23)48(31-37(6)7)59(81)73(24)49(32-38(8)9)60(82)74(25)53(41(14)15)63(85)71(47)22/h26-27,35-49,51-53H,28-34H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)

> <INCHI_KEY>
CWJWQZBYLBCRQL-UHFFFAOYSA-N

> <FORMULA>
C63H113N11O11

> <MOLECULAR_WEIGHT>
1200.663

> <EXACT_MASS>
1199.862103503

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
198

> <JCHEM_AVERAGE_POLARIZABILITY>
134.7740192713528

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-en-1-yl)-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tris(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>
4.51

> <JCHEM_LOGP>
5.000080030666664

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.23823030191327

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.831585983736243

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1617676320942114

> <JCHEM_POLAR_SURFACE_AREA>
258.57

> <JCHEM_REFRACTIVITY>
330.3288000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,21,30-triisopropyl-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                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.362  10.450   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.656   9.081   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.489   7.785   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.783   6.416   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.616   5.121   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.154   5.194   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.910   3.752   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.628   3.679   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.811   1.876   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.811  -0.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.628  -2.139   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.812  -2.684   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.461  -3.434   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.755  -4.803   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.783  -4.876   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.489  -6.245   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.616  -3.581   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.999  -3.361   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       4.007  -2.197   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.145  -4.894   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.891  -5.787   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.546  -5.534   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.692  -7.067   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.438  -7.960   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.584  -9.493   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.037  -7.320   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       5.801  -4.641   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       6.020  -3.116   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.752  -5.851   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.180  -7.281   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.277  -5.632   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.229  -6.842   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      10.304  -4.706   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.596  -6.218   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.468  -3.697   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.924  -4.201   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      11.177  -2.185   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      12.673  -1.822   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.736  -2.937   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      13.107  -0.345   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.604   0.019   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.667  -1.096   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.163  -0.733   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.233  -2.574   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      12.045   0.770   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      10.505   0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.107   1.885   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      14.604   1.521   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      12.673   3.362   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      11.177   3.725   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      11.468   5.237   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      12.924   5.741   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      10.304   6.246   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      10.596   7.758   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.051   8.262   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      12.343   9.774   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.215   7.253   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0       8.849   5.742   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0       8.209   4.341   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       8.277   7.172   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       9.229   8.382   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       6.752   7.391   0.000  0.00  0.00           C+0
HETATM   72  N   UNK     0       5.801   6.181   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0       6.020   4.656   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       4.546   7.074   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       4.692   8.607   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       3.145   6.434   0.000  0.00  0.00           C+0
HETATM   77  N   UNK     0       2.999   4.901   0.000  0.00  0.00           N+0
HETATM   78  C   UNK     0       1.461   4.974   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       0.755   6.343   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       1.891   7.327   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       0.361   7.152   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       2.037   8.860   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      13.736   4.477   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      13.780   6.016   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      15.233   4.114   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   78                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   49   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   83                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   62   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   80                                                  
CONECT   77   76   78                                                       
CONECT   78   77    8   79                                                  
CONECT   79   78                                                            
CONECT   80   76   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83   58   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  170    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₃H₁₁₃N₁₁O₁₁

Average Mass

1200.6630 Da

Monoisotopic Mass

1199.86210 Da

IUPAC Name

1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-en-1-yl)-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tris(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

3,21,30-triisopropyl-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

CC=CCC(C)CC1N(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)C(=O)C(NC1=O)C(C)C)C(C)C

InChI Identifier

InChI=1S/C63H113N11O11/c1-26-27-28-42(16)33-47-57(79)66-51(39(10)11)61(83)68(19)34-50(75)69(20)45(29-35(2)3)56(78)67-52(40(12)13)62(84)70(21)46(30-36(4)5)55(77)64-43(17)54(76)65-44(18)58(80)72(23)48(31-37(6)7)59(81)73(24)49(32-38(8)9)60(82)74(25)53(41(14)15)63(85)71(47)22/h26-27,35-49,51-53H,28-34H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)

InChI Key

CWJWQZBYLBCRQL-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 cyclosporins. These are cyclic depsipeptides containing the cyclosporin backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Peptoid-peptide hybrids

Direct Parent

Cyclosporins

Alternative Parents

Substituents

Cyclosporin-backbone
Alpha-oligopeptide
Macrolactam
Alpha-amino acid or derivatives
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organic oxide
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
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	4.51	ALOGPS
logP	5	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	11.83	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	330.33 m³·mol⁻¹	ChemAxon
Polarizability	134.77 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14,17,23,32-tetrahydroxy-3,21,30-triisopropyl-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 (NP0186105)

MOL for NP0186105 (14,17,23,32-tetrahydroxy-3,21,30-triisopropyl-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 NP0186105 (14,17,23,32-tetrahydroxy-3,21,30-triisopropyl-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 NP0186105 (14,17,23,32-tetrahydroxy-3,21,30-triisopropyl-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 NP0186105 (14,17,23,32-tetrahydroxy-3,21,30-triisopropyl-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 NP0186105 (14,17,23,32-tetrahydroxy-3,21,30-triisopropyl-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 NP0186105 (14,17,23,32-tetrahydroxy-3,21,30-triisopropyl-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 NP0186105 (14,17,23,32-tetrahydroxy-3,21,30-triisopropyl-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 NP0186105 (14,17,23,32-tetrahydroxy-3,21,30-triisopropyl-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 NP0186105 (14,17,23,32-tetrahydroxy-3,21,30-triisopropyl-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 NP0186105 (14,17,23,32-tetrahydroxy-3,21,30-triisopropyl-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)