NP-MRD: Showing NP-Card for 12,29-bis(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione (NP0325877)

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Record Information

Version

2.0

Created at

2022-09-12 06:58:38 UTC

Updated at

2022-09-12 06:58:38 UTC

NP-MRD ID

NP0325877

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12,29-bis(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione

Description

12,29-Bis(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]Hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. 12,29-bis(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione is found in Sorangium cellulosum. 12,29-Bis(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]Hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151517022D          

 56 60  0  0  0  0            999 V2000
   15.6796    2.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3390    1.8791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2394    1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9985    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6579    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4797    0.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8029    0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2178   -0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5583    0.0686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1182   -1.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7777   -1.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3592   -1.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6997   -1.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9407   -1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2812   -0.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5222   -1.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8627   -0.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7632   -1.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1037   -1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4442   -0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6852   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0257   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2667   -0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6073   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7855   -0.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4622    0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0474    1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068    0.6078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1470    1.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9060    2.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3245    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9839    1.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7430    1.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4024    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5020    2.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1615    1.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8209    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5800    1.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6650    2.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8461    2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4840    2.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7646    3.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1052    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5237    3.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1831    3.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9421    3.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6001   -1.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7812   -1.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4191   -1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5006   -2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7415   -3.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1600   -3.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0604   -4.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7199   -4.5219    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  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
  5  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  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  1  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
 27 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
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
  3 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  4  0  0  0
 13 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  4  0  0  0
M  END

     RDKit          3D

110114  0  0  0  0  0  0  0  0999 V2000
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    3.9951   -0.5666   -0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2809   -3.0389   -0.2575 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5633   -4.2656   -0.1978 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3988    4.4588    0.7280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2824    4.8625    1.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    6.2394    2.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004151517022D          

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 54 55  2  0  0  0  0
 55 56  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0325877

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC2=NC(=CO2)C(=O)OC(CC=CC2OC2C=CC=CC2=NC(=CO2)C(=O)OC(CC=CC2OC2C=C1)C(C)(C)C(O)C=CC)C(C)(C)C(O)C=CC

> <INCHI_IDENTIFIER>
InChI=1S/C43H54N2O11/c1-8-14-34(46)42(3,4)36-20-13-18-32-33(54-32)23-22-27(50-7)24-39-45-29(26-52-39)41(49)56-37(43(5,6)35(47)15-9-2)19-12-17-31-30(53-31)16-10-11-21-38-44-28(25-51-38)40(48)55-36/h8-18,21-23,25-27,30-37,46-47H,19-20,24H2,1-7H3

> <INCHI_KEY>
DUKYFBNEOVBQQG-UHFFFAOYSA-N

> <FORMULA>
C43H54N2O11

> <MOLECULAR_WEIGHT>
774.908

> <EXACT_MASS>
774.372760567

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
85.51317713635542

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12,29-bis(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
6.515781811000001

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.573316662266599

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.97125667093864

> <JCHEM_PKA_STRONGEST_BASIC>
-1.587420135460044

> <JCHEM_POLAR_SURFACE_AREA>
179.40999999999997

> <JCHEM_REFRACTIVITY>
214.21280000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12,29-bis(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      29.268   4.433   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      30.499   3.508   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      30.314   1.979   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.730   2.582   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.961   1.657   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      34.495   1.793   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      35.099   0.376   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.007  -0.797   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      32.776   0.128   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      33.821  -2.326   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      35.052  -3.251   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      32.404  -2.929   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      31.173  -2.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.756  -2.607   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.525  -1.682   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.108  -2.285   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.877  -1.360   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      25.691  -2.889   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      24.460  -1.963   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.229  -1.038   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.812  -1.642   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.581  -0.716   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.165  -1.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.934  -0.394   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.400  -0.530   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.796   0.887   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.888   2.060   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      18.119   1.135   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      17.074   3.589   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.843   4.514   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      18.491   4.192   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      19.722   3.267   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.139   3.870   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.370   2.945   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.787   3.548   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.018   2.623   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      25.204   4.151   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      26.435   3.226   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.666   2.301   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.083   2.904   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.908   4.795   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.379   4.981   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.437   4.610   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.094   6.324   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      18.863   7.250   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      21.511   6.928   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.742   6.002   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.159   6.606   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      30.987  -3.533   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.458  -3.347   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      32.516  -3.719   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      30.801  -5.061   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      29.384  -5.665   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      32.032  -5.987   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      31.846  -7.516   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      33.077  -8.441   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   49                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   19                                                       
CONECT   19   18   17   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   24                                                       
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   38                                                       
CONECT   38   37   36   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39    3                                                       
CONECT   41   32   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   13   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₄N₂O₁₁

Average Mass

774.9080 Da

Monoisotopic Mass

774.37276 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC2=NC(=CO2)C(=O)OC(CC=CC2OC2C=CC=CC2=NC(=CO2)C(=O)OC(CC=CC2OC2C=C1)C(C)(C)C(O)C=CC)C(C)(C)C(O)C=CC

InChI Identifier

InChI=1S/C43H54N2O11/c1-8-14-34(46)42(3,4)36-20-13-18-32-33(54-32)23-22-27(50-7)24-39-45-29(26-52-39)41(49)56-37(43(5,6)35(47)15-9-2)19-12-17-31-30(53-31)16-10-11-21-38-44-28(25-51-38)40(48)55-36/h8-18,21-23,25-27,30-37,46-47H,19-20,24H2,1-7H3

InChI Key

DUKYFBNEOVBQQG-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
Sorangium cellulosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Azole
Oxazole
Heteroaromatic compound
Carboxylic acid ester
Lactone
Secondary alcohol
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Azacycle
Alcohol
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen 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	6.42	ALOGPS
logP	6.52	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.97	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	179.41 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	214.21 m³·mol⁻¹	ChemAxon
Polarizability	85.51 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

73698836

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12,29-bis(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione (NP0325877)

MOL for NP0325877 (12,29-bis(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione)

3D MOL for NP0325877 (12,29-bis(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione)

3D SDF for NP0325877 (12,29-bis(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione)

3D-SDF for NP0325877 (12,29-bis(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione)

PDB for NP0325877 (12,29-bis(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione)

3D PDB for NP0325877 (12,29-bis(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione)

SMILES for NP0325877 (12,29-bis(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione)

INCHI for NP0325877 (12,29-bis(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione)

Structure for NP0325877 (12,29-bis(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione)

3D Structure for NP0325877 (12,29-bis(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.1¹⁵,¹⁸.0⁶,⁸.0²³,²⁵]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione)