NP-MRD: Showing NP-Card for 3-[7-tert-butyl-26,27-dichloro-2,15,18,31-tetrahydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-5,8,21-trioxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0⁹,¹⁴.0²³,³¹.0²⁵,³⁰]dotriaconta-2,10,15,18,25,27,29-heptaen-20-yl]-3-hydroxypropanoic acid (NP0289768)

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Record Information

Version

2.0

Created at

2022-09-09 20:07:02 UTC

Updated at

2022-09-09 20:07:02 UTC

NP-MRD ID

NP0289768

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[7-tert-butyl-26,27-dichloro-2,15,18,31-tetrahydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-5,8,21-trioxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0⁹,¹⁴.0²³,³¹.0²⁵,³⁰]dotriaconta-2,10,15,18,25,27,29-heptaen-20-yl]-3-hydroxypropanoic acid

Description

3-[7-Tert-butyl-26,27-dichloro-2,15,18,31-tetrahydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-5,8,21-trioxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0⁹,¹⁴.0²³,³¹.0²⁵,³⁰]Dotriaconta-2,10,15,18,25(30),26,28-heptaen-20-yl]-3-hydroxypropanoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 3-[7-Tert-butyl-26,27-dichloro-2,15,18,31-tetrahydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-5,8,21-trioxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0⁹,¹⁴.0²³,³¹.0²⁵,³⁰]Dotriaconta-2,10,15,18,25(30),26,28-heptaen-20-yl]-3-hydroxypropanoic acid is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161521002D          

 58 63  0  0  0  0            999 V2000
    3.6528    1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526    2.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    1.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    0.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    0.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045    1.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   -1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -1.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831   -0.9854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -1.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -1.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355   -2.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -2.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -3.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880   -3.9581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -2.9736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626   -3.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103   -2.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347   -2.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3180   -1.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -2.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723   -1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518   -0.5531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763   -0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3502    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240    0.8030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1504   -0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7244    0.4015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3767   -0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028   -1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026   -1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840   -1.7883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   -1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581   -1.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314   -0.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791    1.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058   -0.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532    1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269    2.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534    1.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -4.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091   -4.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -4.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -5.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385   -2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -3.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -3.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311   -2.3901    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 26 37  1  0  0  0  0
 30 37  1  0  0  0  0
 28 38  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
  4 43  1  0  0  0  0
 43 44  2  0  0  0  0
 41 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
 20 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 51 54  1  0  0  0  0
 16 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
    2.5171    4.1438   -3.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    3.7835   -2.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761    4.2373   -2.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    3.7619   -1.2333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3481    4.2710   -1.1944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171    4.3480   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384    5.5013    0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    3.2724    0.8309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3433    3.8740    2.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115    4.0366    1.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    4.0635    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003    3.3017   -0.3704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415    2.5042    0.0913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698    1.1414   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2763    0.0214    0.7938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4747   -0.8756    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262   -2.0525    1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018   -1.3014   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6322   -0.0456    1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4069   -1.8790   -1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3348   -0.4129    0.8794 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3844   -2.0731   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1517   -2.1909    0.4217 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161521002D          

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M  END
> <DATABASE_ID>
NP0289768

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COCC1NC(=O)C2CCC=NN2C(=O)C(OC(=O)C(NC(=O)C2CC3(O)C(NC4=C(Cl)C(Cl)=CC=C34)N2C(=O)C(NC1=O)C(O)CC(O)=O)C1(C)CC1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H47Cl2N7O12/c1-35(2,3)27-32(54)46-19(7-6-12-40-46)29(51)41-18(15-57-5)28(50)42-25(21(47)13-22(48)49)31(53)45-20(30(52)44-26(33(55)58-27)36(4)10-11-36)14-37(56)16-8-9-17(38)23(39)24(16)43-34(37)45/h8-9,12,18-21,25-27,34,43,47,56H,6-7,10-11,13-15H2,1-5H3,(H,41,51)(H,42,50)(H,44,52)(H,48,49)

> <INCHI_KEY>
IURQCOHKGOZHQD-UHFFFAOYSA-N

> <FORMULA>
C37H47Cl2N7O12

> <MOLECULAR_WEIGHT>
852.72

> <EXACT_MASS>
851.2659754

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
82.71135633876105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[7-tert-butyl-26,27-dichloro-31-hydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0⁹,¹⁴.0²³,³¹.0²⁵,³⁰]dotriaconta-10,25,27,29-tetraen-20-yl]-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
-0.5484535370000009

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.934126992329649

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6216808064431416

> <JCHEM_PKA_STRONGEST_BASIC>
1.4813727975849518

> <JCHEM_POLAR_SURFACE_AREA>
265.59999999999997

> <JCHEM_REFRACTIVITY>
201.5159000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[7-tert-butyl-26,27-dichloro-31-hydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0⁹,¹⁴.0²³,³¹.0²⁵,³⁰]dotriaconta-10,25,27,29-tetraen-20-yl]-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       6.819   3.692   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.325   4.067   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.253   2.960   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.676   1.479   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.605   0.373   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.111   0.748   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.688   2.229   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.039  -0.358   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.454   0.016   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.526  -1.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.103  -2.571   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.044  -2.935   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       1.462  -1.839   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.391  -2.946   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.038  -3.521   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.813  -4.427   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.307  -4.801   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.729  -6.282   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.658  -7.389   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.223  -6.657   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       5.294  -5.551   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.788  -5.925   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.210  -7.406   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.859  -4.819   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.398  -4.875   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.927  -3.429   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.139  -4.378   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.722  -2.914   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       9.243  -1.032   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      10.782  -1.088   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.854   0.018   0.000  0.00  0.00           C+0
HETATM   32 Cl   UNK     0      11.431   1.499   0.000  0.00  0.00          Cl+0
HETATM   33  C   UNK     0      13.347  -0.357   0.000  0.00  0.00           C+0
HETATM   34 Cl   UNK     0      14.419   0.750   0.000  0.00  0.00          Cl+0
HETATM   35  C   UNK     0      13.770  -1.838   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.699  -2.944   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.205  -2.569   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       7.437  -3.338   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       8.508  -2.232   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.002  -2.607   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.086  -0.751   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       6.592  -0.376   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       6.170   1.105   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.241   2.211   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.157   0.355   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.651  -0.019   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.735   1.836   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.806   2.943   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.384   4.424   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      11.300   2.568   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.645  -8.138   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.177  -7.979   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.260  -8.811   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.536  -9.674   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.258  -5.533   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.330  -6.639   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.848  -6.604   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.365  -4.462   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   43                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   55                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   51                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   38                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   37                                             
CONECT   27   26                                                            
CONECT   28   26   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   26   30                                                  
CONECT   38   28   24   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42    4   44                                                  
CONECT   44   43                                                            
CONECT   45   41   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   20   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   51                                                       
CONECT   55   16   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Value	Source
3-[7-Tert-butyl-26,27-dichloro-2,15,18,31-tetrahydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-5,8,21-trioxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0,.0,.0,]dotriaconta-2,10,15,18,25(30),26,28-heptaen-20-yl]-3-hydroxypropanoate	Generator
3-[7-Tert-butyl-26,27-dichloro-2,15,18,31-tetrahydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-5,8,21-trioxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0⁹,¹⁴.0²³,³¹.0²⁵,³⁰]dotriaconta-2,10,15,18,25(30),26,28-heptaen-20-yl]-3-hydroxypropanoate	Generator

Chemical Formula

C₃₇H₄₇Cl₂N₇O₁₂

Average Mass

852.7200 Da

Monoisotopic Mass

851.26598 Da

IUPAC Name

3-[7-tert-butyl-26,27-dichloro-31-hydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0⁹,¹⁴.0²³,³¹.0²⁵,³⁰]dotriaconta-10,25,27,29-tetraen-20-yl]-3-hydroxypropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COCC1NC(=O)C2CCC=NN2C(=O)C(OC(=O)C(NC(=O)C2CC3(O)C(NC4=C(Cl)C(Cl)=CC=C34)N2C(=O)C(NC1=O)C(O)CC(O)=O)C1(C)CC1)C(C)(C)C

InChI Identifier

InChI=1S/C37H47Cl2N7O12/c1-35(2,3)27-32(54)46-19(7-6-12-40-46)29(51)41-18(15-57-5)28(50)42-25(21(47)13-22(48)49)31(53)45-20(30(52)44-26(33(55)58-27)36(4)10-11-36)14-37(56)16-8-9-17(38)23(39)24(16)43-34(37)45/h8-9,12,18-21,25-27,34,43,47,56H,6-7,10-11,13-15H2,1-5H3,(H,41,51)(H,42,50)(H,44,52)(H,48,49)

InChI Key

IURQCOHKGOZHQD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	1.72	ALOGPS
logP	-0.55	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.62	ChemAxon
pKa (Strongest Basic)	1.48	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	265.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	201.52 m³·mol⁻¹	ChemAxon
Polarizability	82.71 Å³	ChemAxon
Number of Rings	6	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

73059646

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0289768 (3-[7-tert-butyl-26,27-dichloro-2,15,18,31-tetrahydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-5,8,21-trioxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0⁹,¹⁴.0²³,³¹.0²⁵,³⁰]dotriaconta-2,10,15,18,25,27,29-heptaen-20-yl]-3-hydroxypropanoic acid)

3D MOL for NP0289768 (3-[7-tert-butyl-26,27-dichloro-2,15,18,31-tetrahydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-5,8,21-trioxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0⁹,¹⁴.0²³,³¹.0²⁵,³⁰]dotriaconta-2,10,15,18,25,27,29-heptaen-20-yl]-3-hydroxypropanoic acid)

3D SDF for NP0289768 (3-[7-tert-butyl-26,27-dichloro-2,15,18,31-tetrahydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-5,8,21-trioxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0⁹,¹⁴.0²³,³¹.0²⁵,³⁰]dotriaconta-2,10,15,18,25,27,29-heptaen-20-yl]-3-hydroxypropanoic acid)

3D-SDF for NP0289768 (3-[7-tert-butyl-26,27-dichloro-2,15,18,31-tetrahydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-5,8,21-trioxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0⁹,¹⁴.0²³,³¹.0²⁵,³⁰]dotriaconta-2,10,15,18,25,27,29-heptaen-20-yl]-3-hydroxypropanoic acid)

PDB for NP0289768 (3-[7-tert-butyl-26,27-dichloro-2,15,18,31-tetrahydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-5,8,21-trioxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0⁹,¹⁴.0²³,³¹.0²⁵,³⁰]dotriaconta-2,10,15,18,25,27,29-heptaen-20-yl]-3-hydroxypropanoic acid)

3D PDB for NP0289768 (3-[7-tert-butyl-26,27-dichloro-2,15,18,31-tetrahydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-5,8,21-trioxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0⁹,¹⁴.0²³,³¹.0²⁵,³⁰]dotriaconta-2,10,15,18,25,27,29-heptaen-20-yl]-3-hydroxypropanoic acid)

SMILES for NP0289768 (3-[7-tert-butyl-26,27-dichloro-2,15,18,31-tetrahydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-5,8,21-trioxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0⁹,¹⁴.0²³,³¹.0²⁵,³⁰]dotriaconta-2,10,15,18,25,27,29-heptaen-20-yl]-3-hydroxypropanoic acid)

INCHI for NP0289768 (3-[7-tert-butyl-26,27-dichloro-2,15,18,31-tetrahydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-5,8,21-trioxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0⁹,¹⁴.0²³,³¹.0²⁵,³⁰]dotriaconta-2,10,15,18,25,27,29-heptaen-20-yl]-3-hydroxypropanoic acid)

Structure for NP0289768 (3-[7-tert-butyl-26,27-dichloro-2,15,18,31-tetrahydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-5,8,21-trioxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0⁹,¹⁴.0²³,³¹.0²⁵,³⁰]dotriaconta-2,10,15,18,25,27,29-heptaen-20-yl]-3-hydroxypropanoic acid)

3D Structure for NP0289768 (3-[7-tert-butyl-26,27-dichloro-2,15,18,31-tetrahydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-5,8,21-trioxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0⁹,¹⁴.0²³,³¹.0²⁵,³⁰]dotriaconta-2,10,15,18,25,27,29-heptaen-20-yl]-3-hydroxypropanoic acid)