NP-MRD: Showing NP-Card for Kutzneride 3 (NP0006186)

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Record Information

Version

2.0

Created at

2020-12-09 03:13:42 UTC

Updated at

2021-07-15 16:54:04 UTC

NP-MRD ID

NP0006186

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kutzneride 3

Provided By

NPAtlas

Description

Kutzneride 3 is found in Kutzneria sp. 744. Based on a literature review very few articles have been published on Kutzneride 3.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119033D          

107112  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307012119033D          

107112  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0006186

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]([H])(O[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C1=O)[C@]1([H])N([H])C3=C(Cl)C(Cl)=C([H])C([H])=C3[C@]1(O[H])C2([H])[H])C1(C([H])([H])[H])C([H])([H])C1([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H49Cl2N7O12/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/h8-9,18-21,25-27,34,40,43,47,56H,6-7,10-15H2,1-5H3,(H,41,51)(H,42,50)(H,44,52)(H,48,49)/t18-,19-,20-,21+,25+,26-,27+,34-,37+/m0/s1

> <INCHI_KEY>
IAEFGGKMOTXDSA-QLXFUGDFSA-N

> <FORMULA>
C37H49Cl2N7O12

> <MOLECULAR_WEIGHT>
854.74

> <EXACT_MASS>
853.2816254

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
83.13812687040428

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(1S,4R,7S,14S,17S,20R,23S,31R)-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[20.10.0.0^{9,14}.0^{23,31}.0^{25,30}]dotriaconta-25,27,29-trien-20-yl]-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
-1.7069779530164662

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.97600978562213

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2707748660820544

> <JCHEM_PKA_STRONGEST_BASIC>
4.301163094482881

> <JCHEM_POLAR_SURFACE_AREA>
265.27

> <JCHEM_REFRACTIVITY>
212.79780000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(1S,4R,7S,14S,17S,20R,23S,31R)-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[20.10.0.0^{9,14}.0^{23,31}.0^{25,30}]dotriaconta-25,27,29-trien-20-yl]-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107112  0  0  0  0  0  0  0  0999 V2000
   -0.4549    6.6207   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    5.6737   -0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    4.4224   -1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    3.3002   -0.4868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5135    3.3725    0.7053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    2.4948    1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    2.0452    2.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490    2.0137    0.2429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6645    3.1374    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334    3.6404    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892    2.5116    2.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689    1.3166    2.1928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957    0.9634    0.8995 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6358   -0.9505    0.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0156   -1.2427   -1.8598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5767    0.0296   -2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472   -1.9821   -2.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5847   -2.2708   -0.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7597   -3.6237   -0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5426   -2.9161    2.4609 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.1118   -2.3487    3.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2383   -3.9046    0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3214   -2.4764   -1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396   -2.8909   -1.6178 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9168   -4.2688   -1.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878   -2.3245   -2.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390   -2.3722   -4.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043   -1.7470   -4.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4924   -1.0860   -4.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6864   -0.3092   -5.3340 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6190   -1.0515   -2.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9772   -0.2299   -2.1947 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6546   -1.6779   -2.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605   -1.7786   -0.7106 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -2.2293   -0.3798 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2834   -1.1685   -0.1974 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577    0.1743    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    0.6865    0.2769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768    1.1270    0.5477 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5025    1.3554    2.0623 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8171    1.7662    2.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    0.0973    2.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168    0.3957    4.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158   -0.4667    5.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898    1.6730    4.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784    2.4055   -0.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570    3.4806   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339    4.6626    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    7.6575   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979    6.5658   -2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    6.4855   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521    4.4450   -2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    4.2909   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    2.3583   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    4.1997    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404    1.7530   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5664    2.6691   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8497    2.8178    3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771    2.3121    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4650    0.5510    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2395   -0.3478   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4264   -0.2718   -3.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -2.8828   -2.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271   -1.3079   -3.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8914   -1.1684    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244   -4.8405    2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0379   -4.8354    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -3.0301    4.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071   -1.4271    3.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357   -2.7718    3.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332   -1.1404    3.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -2.9518    2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -0.9950   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130   -1.7179   -2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -3.2986   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504   -4.6433   -2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -2.8873   -4.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248   -1.7613   -5.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605   -1.5443   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3603    0.7714    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422    2.1847    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095    2.7376    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450   -0.7176    2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -0.1344    2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    1.9634    4.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    2.5509   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 17 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 49 56  1  0
 56 57  1  0
 57 58  2  0
 57  4  1  0
 13  8  1  0
 28 25  1  0
 46 32  1  0
 45 34  1  0
 43 36  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  6
  5 65  1  0
  8 66  1  6
  9 67  1  0
  9 68  1  0
 10 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 16 74  1  6
 18 75  1  0
 18 76  1  0
 18 77  1  0
 19 78  1  0
 19 79  1  0
 19 80  1  0
 20 81  1  0
 20 82  1  0
 20 83  1  0
 24 84  1  1
 26 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 32 93  1  6
 33 94  1  0
 33 95  1  0
 35 96  1  0
 37 97  1  0
 38 98  1  0
 44 99  1  0
 45100  1  1
 49101  1  1
 50102  1  1
 51103  1  0
 52104  1  0
 52105  1  0
 55106  1  0
 56107  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.455   6.621  -1.738  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.011   5.674  -0.820  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.156   4.422  -1.411  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.305   3.300  -0.487  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.514   3.373   0.705  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.522   2.495   1.097  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.502   2.045   2.295  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.649   2.014   0.243  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.664   3.137   0.026  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.033   3.640   1.398  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.689   2.512   2.145  0.00  0.00           C+0
HETATM   12  N   UNK     0      -3.869   1.317   2.193  0.00  0.00           N+0
HETATM   13  N   UNK     0      -3.396   0.963   0.900  0.00  0.00           N+0
HETATM   14  C   UNK     0      -3.685  -0.306   0.408  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.636  -0.951   0.976  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.014  -1.009  -0.711  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.016  -1.243  -1.860  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.577   0.030  -2.395  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.347  -1.982  -2.995  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.153  -2.133  -1.357  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.585  -2.271  -0.323  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.393  -2.746   0.079  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.760  -3.624  -0.563  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.748  -2.256   1.322  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.543  -2.916   2.461  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.542  -4.416   2.446  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.112  -2.349   3.830  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.526  -2.164   3.242  0.00  0.00           C+0
HETATM   29  N   UNK     0       0.622  -2.683   1.464  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.603  -2.793   0.475  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.238  -3.905   0.390  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.996  -1.745  -0.505  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.321  -2.476  -1.817  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.740  -2.891  -1.618  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.917  -4.269  -1.618  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.588  -2.325  -2.695  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.439  -2.372  -4.087  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.404  -1.747  -4.830  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.492  -1.086  -4.308  0.00  0.00           C+0
HETATM   40 Cl   UNK     0       7.686  -0.309  -5.334  0.00  0.00          Cl+0
HETATM   41  C   UNK     0       6.619  -1.052  -2.937  0.00  0.00           C+0
HETATM   42 Cl   UNK     0       7.977  -0.230  -2.195  0.00  0.00          Cl+0
HETATM   43  C   UNK     0       5.655  -1.678  -2.137  0.00  0.00           C+0
HETATM   44  N   UNK     0       5.561  -1.779  -0.711  0.00  0.00           N+0
HETATM   45  C   UNK     0       4.248  -2.229  -0.380  0.00  0.00           C+0
HETATM   46  N   UNK     0       3.283  -1.169  -0.197  0.00  0.00           N+0
HETATM   47  C   UNK     0       3.458   0.174   0.195  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.633   0.687   0.277  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.377   1.127   0.548  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.502   1.355   2.062  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.817   1.766   2.279  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.173   0.097   2.821  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.317   0.396   4.268  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.116  -0.467   5.169  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.690   1.673   4.721  0.00  0.00           O+0
HETATM   56  N   UNK     0       2.678   2.406  -0.057  0.00  0.00           N+0
HETATM   57  C   UNK     0       1.757   3.481  -0.145  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.134   4.663   0.067  0.00  0.00           O+0
HETATM   59  H   UNK     0      -0.370   7.657  -1.334  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.098   6.566  -2.705  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.527   6.486  -2.005  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.452   4.445  -2.339  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.202   4.291  -1.678  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.122   2.358  -1.030  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.302   4.200   1.341  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.240   1.753  -0.728  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.331   3.910  -0.655  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.566   2.669  -0.403  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.123   4.017   1.893  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.759   4.449   1.270  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.850   2.818   3.200  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.677   2.312   1.695  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.465   0.551   2.578  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.240  -0.348  -1.145  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.858   0.610  -2.980  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.048   0.671  -1.628  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.426  -0.272  -3.076  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.805  -2.883  -2.647  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.727  -1.308  -3.613  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.167  -2.334  -3.664  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.952  -1.518  -0.892  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.734  -2.894  -0.656  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.524  -2.689  -2.242  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.891  -1.168   1.356  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.524  -4.840   2.537  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.129  -4.767   3.332  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.038  -4.835   1.547  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.060  -3.030   4.689  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.507  -1.427   3.852  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.336  -2.772   3.733  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.833  -1.140   3.040  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.934  -2.952   2.450  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.222  -0.995  -0.654  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.213  -1.718  -2.631  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.613  -3.299  -1.916  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.350  -4.643  -2.324  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.591  -2.887  -4.503  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.325  -1.761  -5.920  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.361  -1.544  -0.089  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.335  -2.893   0.500  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.360   0.771   0.295  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.842   2.185   2.325  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.910   2.738   2.130  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.845  -0.718   2.497  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.100  -0.134   2.616  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.659   1.963   4.761  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.628   2.551  -0.452  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   62   63                                             
CONECT    4    3    5   57   64                                             
CONECT    5    4    6   65                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13   66                                             
CONECT    9    8   10   67   68                                             
CONECT   10    9   11   69   70                                             
CONECT   11   10   12   71   72                                             
CONECT   12   11   13   73                                                  
CONECT   13   12   14    8                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21   74                                             
CONECT   17   16   18   19   20                                             
CONECT   18   17   75   76   77                                             
CONECT   19   17   78   79   80                                             
CONECT   20   17   81   82   83                                             
CONECT   21   16   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29   84                                             
CONECT   25   24   26   27   28                                             
CONECT   26   25   85   86   87                                             
CONECT   27   25   28   88   89                                             
CONECT   28   27   25   90   91                                             
CONECT   29   24   30   92                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   46   93                                             
CONECT   33   32   34   94   95                                             
CONECT   34   33   35   36   45                                             
CONECT   35   34   96                                                       
CONECT   36   34   37   43                                                  
CONECT   37   36   38   97                                                  
CONECT   38   37   39   98                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   36                                                  
CONECT   44   43   45   99                                                  
CONECT   45   44   46   34  100                                             
CONECT   46   45   47   32                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   56  101                                             
CONECT   50   49   51   52  102                                             
CONECT   51   50  103                                                       
CONECT   52   50   53  104  105                                             
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53  106                                                       
CONECT   56   49   57  107                                                  
CONECT   57   56   58    4                                                  
CONECT   58   57                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    3                                                            
CONECT   63    3                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    8                                                            
CONECT   67    9                                                            
CONECT   68    9                                                            
CONECT   69   10                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   16                                                            
CONECT   75   18                                                            
CONECT   76   18                                                            
CONECT   77   18                                                            
CONECT   78   19                                                            
CONECT   79   19                                                            
CONECT   80   19                                                            
CONECT   81   20                                                            
CONECT   82   20                                                            
CONECT   83   20                                                            
CONECT   84   24                                                            
CONECT   85   26                                                            
CONECT   86   26                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   33                                                            
CONECT   96   35                                                            
CONECT   97   37                                                            
CONECT   98   38                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   49                                                            
CONECT  102   50                                                            
CONECT  103   51                                                            
CONECT  104   52                                                            
CONECT  105   52                                                            
CONECT  106   55                                                            
CONECT  107   56                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  224    0
END

RDKit          3D

107112  0  0  0  0  0  0  0  0999 V2000
   -0.4549    6.6207   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    5.6737   -0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    4.4224   -1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    3.3002   -0.4868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5135    3.3725    0.7053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    2.4948    1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    2.0452    2.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490    2.0137    0.2429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6645    3.1374    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334    3.6404    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892    2.5116    2.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689    1.3166    2.1928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957    0.9634    0.8995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853   -0.3061    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358   -0.9505    0.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -1.0087   -0.7108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0156   -1.2427   -1.8598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5767    0.0296   -2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472   -1.9821   -2.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1530   -2.1330   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847   -2.2708   -0.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3927   -2.7460    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597   -3.6237   -0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₇H₄₉Cl₂N₇O₁₂

Average Mass

854.7400 Da

Monoisotopic Mass

853.28163 Da

IUPAC Name

(3R)-3-[(1S,4R,7S,14S,17S,20R,23S,31R)-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[20.10.0.0^{9,14}.0^{23,31}.0^{25,30}]dotriaconta-25,27,29-trien-20-yl]-3-hydroxypropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC[C@@H]1NC(=O)[C@@H]2CCCNN2C(=O)[C@@H](OC(=O)[C@H](NC(=O)[C@@H]2C[C@]3(O)[C@@H](NC4=C3C=CC(Cl)=C4Cl)N2C(=O)[C@H](NC1=O)[C@H](O)CC(O)=O)C1(C)CC1)C(C)(C)C

InChI Identifier

InChI=1S/C37H49Cl2N7O12/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/h8-9,18-21,25-27,34,40,43,47,56H,6-7,10-15H2,1-5H3,(H,41,51)(H,42,50)(H,44,52)(H,48,49)/t18-,19-,20-,21+,25+,26-,27+,34-,37+/m0/s1

InChI Key

IAEFGGKMOTXDSA-QLXFUGDFSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Kutzneria sp. 744	NPAtlas	16441076

Chemical Taxonomy

Classification

Not classified

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	1.2	ALOGPS
logP	-1.7	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	265.27 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	212.8 m³·mol⁻¹	ChemAxon
Polarizability	83.14 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

NPAtlas ID

NPA013858

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9753528

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11578761

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Kutzneride 3 (NP0006186)

MOL for NP0006186 (Kutzneride 3)

3D MOL for NP0006186 (Kutzneride 3)

3D SDF for NP0006186 (Kutzneride 3)

3D-SDF for NP0006186 (Kutzneride 3)

PDB for NP0006186 (Kutzneride 3)

3D PDB for NP0006186 (Kutzneride 3)

SMILES for NP0006186 (Kutzneride 3)

INCHI for NP0006186 (Kutzneride 3)

Structure for NP0006186 (Kutzneride 3)

3D Structure for NP0006186 (Kutzneride 3)