NP-MRD: Showing NP-Card for Kutzneride 8 (NP0006714)

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Record Information

Version

2.0

Created at

2020-12-09 03:39:39 UTC

Updated at

2021-07-15 16:55:35 UTC

NP-MRD ID

NP0006714

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kutzneride 8

Provided By

NPAtlas

Description

Kutzneride 8 is found in Kutzneria sp. 744. Based on a literature review very few articles have been published on kutzneride 8.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119073D          

107112  0  0  0  0            999 V2000
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    0.9765    4.8941   -0.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

107112  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012119073D          

107112  0  0  0  0            999 V2000
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    2.0922    3.4906   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    1.8887   -3.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914    3.7868   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    2.2494   -2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    2.6340   -5.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14  8  1  0  0  0  0
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  1 60  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0006714

> <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])(Cl)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/C37H48Cl3N7O12/c1-35(2,3)27-32(55)47-19(10-15(38)13-41-47)29(52)42-18(14-58-5)28(51)43-25(21(48)11-22(49)50)31(54)46-20(30(53)45-26(33(56)59-27)36(4)8-9-36)12-37(57)16-6-7-17(39)23(40)24(16)44-34(37)46/h6-7,15,18-21,25-27,34,41,44,48,57H,8-14H2,1-5H3,(H,42,52)(H,43,51)(H,45,53)(H,49,50)/t15-,18+,19+,20+,21-,25-,26+,27-,34+,37-/m1/s1

> <INCHI_KEY>
GOUIVYIRLLTNCF-RMDRTFJASA-N

> <FORMULA>
C37H48Cl3N7O12

> <MOLECULAR_WEIGHT>
889.18

> <EXACT_MASS>
887.2426531

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
86.43378612740014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(1S,4R,7S,12R,14S,17S,20R,23S,31R)-7-tert-butyl-12,26,27-trichloro-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>
1.70

> <JCHEM_LOGP>
-0.8691009340750324

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.882630194228867

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7856389900097365

> <JCHEM_PKA_STRONGEST_BASIC>
3.1228986520790625

> <JCHEM_POLAR_SURFACE_AREA>
265.27

> <JCHEM_REFRACTIVITY>
217.16670000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(1S,4R,7S,12R,14S,17S,20R,23S,31R)-7-tert-butyl-12,26,27-trichloro-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
    1.7005    5.7718    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765    4.8941   -0.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250    4.1966    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    3.1962   -0.0233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6008    2.5884    1.0158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    2.6096    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832    2.7764    1.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873    2.4517   -0.3525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7256    3.5960   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4880    3.5487   -1.6997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4939    3.9463   -3.1025 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.0294    2.1462   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8803    1.2675   -2.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    1.2104   -0.6670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325    0.0368    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7861   -0.1976    0.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513   -1.0374    0.5495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1245   -1.4291    1.9399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5585   -1.9183    1.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048   -2.5806    2.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -0.2794    2.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345   -0.8740    0.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032   -1.2828    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347   -0.8307    1.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -2.2191   -0.2929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0799   -3.3150   -0.9748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7780   -4.3358   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323   -3.9535   -2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -3.0472   -2.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769   -1.5208   -1.2736 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -1.4541   -1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385   -1.2860   -2.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719   -1.5242   -0.9214 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1983   -2.7708   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372   -2.2598    1.3235 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3427   -1.9747    2.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415   -3.0907    2.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -4.0454    3.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143   -4.6793    3.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6688   -4.3399    3.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0444   -5.1670    3.7889 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7818   -3.3721    2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3654   -2.9405    1.5412 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6706   -2.7251    1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066   -1.6945    0.5850 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687   -1.0539    0.9921 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5980   -0.4268   -0.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    0.9529   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922    1.5309   -0.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    1.9524   -0.7852 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7602    2.5835   -2.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3478    1.7410   -3.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509    3.1150   -2.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374    3.7429   -3.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022    4.8755   -3.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    3.1528   -4.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477    1.5631   -0.4303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    2.0861   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    1.5631   -1.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    6.3852    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    6.3450    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    5.1289    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984    4.9034    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256    3.6534    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637    3.7705   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128    2.1485    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180    2.7047   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687    4.5417   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406    3.4964    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3019    4.2985   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7510    2.0566   -2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5256    1.8948   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899    1.6917   -2.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9788   -1.9489   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8717   -2.3982    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2784   -1.1467    2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230   -2.7261    2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133   -2.6282    3.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -2.6170    2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7959   -3.5398    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786    0.4506    2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816   -0.6352    3.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121    0.2289    2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608   -2.7508    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204   -5.3424   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -4.3508    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313   -4.0131    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174   -5.0236   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077   -3.6452   -2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611   -3.5113   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -2.1019   -2.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -0.9051   -1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706   -1.7943   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269   -3.5123   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -3.3502   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589   -1.0354    2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976   -4.3445    3.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -5.4298    4.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -1.5320   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.4543    1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    2.8700   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    3.4906   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    1.8887   -3.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914    3.7868   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    2.2494   -2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    2.6340   -5.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    0.6489    0.1598 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
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 18 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 50 57  1  0
 57 58  1  0
 58 59  2  0
 58  4  1  0
 14  8  1  0
 29 26  1  0
 47 33  1  0
 46 35  1  0
 44 37  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  6
  5 66  1  0
  8 67  1  6
  9 68  1  0
  9 69  1  0
 10 70  1  1
 12 71  1  0
 12 72  1  0
 13 73  1  0
 17 74  1  6
 19 75  1  0
 19 76  1  0
 19 77  1  0
 20 78  1  0
 20 79  1  0
 20 80  1  0
 21 81  1  0
 21 82  1  0
 21 83  1  0
 25 84  1  1
 27 85  1  0
 27 86  1  0
 27 87  1  0
 28 88  1  0
 28 89  1  0
 29 90  1  0
 29 91  1  0
 30 92  1  0
 33 93  1  6
 34 94  1  0
 34 95  1  0
 36 96  1  0
 38 97  1  0
 39 98  1  0
 45 99  1  0
 46100  1  1
 50101  1  1
 51102  1  1
 52103  1  0
 53104  1  0
 53105  1  0
 56106  1  0
 57107  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       1.700   5.772   0.680  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.977   4.894  -0.156  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.125   4.197   0.677  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.748   3.196  -0.023  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.601   2.588   1.016  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.000   2.610   0.908  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.683   2.776   1.963  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.687   2.452  -0.353  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.726   3.596  -0.403  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.488   3.549  -1.700  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      -4.494   3.946  -3.103  0.00  0.00          Cl+0
HETATM   12  C   UNK     0      -6.029   2.146  -1.868  0.00  0.00           C+0
HETATM   13  N   UNK     0      -4.880   1.268  -2.025  0.00  0.00           N+0
HETATM   14  N   UNK     0      -4.318   1.210  -0.667  0.00  0.00           N+0
HETATM   15  C   UNK     0      -4.532   0.037   0.030  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.786  -0.198   0.298  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.651  -1.037   0.550  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.125  -1.429   1.940  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.559  -1.918   1.926  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.305  -2.581   2.469  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.062  -0.279   2.924  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.334  -0.874   0.341  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.103  -1.283   0.512  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.435  -0.831   1.531  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.284  -2.219  -0.293  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.080  -3.315  -0.975  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.778  -4.336  -0.082  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.432  -3.954  -2.177  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.586  -3.047  -2.321  0.00  0.00           C+0
HETATM   30  N   UNK     0       0.477  -1.521  -1.274  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.817  -1.454  -1.625  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.938  -1.286  -2.934  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.072  -1.524  -0.921  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.198  -2.771  -0.050  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.437  -2.260   1.323  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.343  -1.975   2.093  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.441  -3.091   2.066  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.282  -4.045   3.031  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.414  -4.679   3.554  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.669  -4.340   3.097  0.00  0.00           C+0
HETATM   41 Cl   UNK     0       8.044  -5.167   3.789  0.00  0.00          Cl+0
HETATM   42  C   UNK     0       6.782  -3.372   2.124  0.00  0.00           C+0
HETATM   43 Cl   UNK     0       8.365  -2.941   1.541  0.00  0.00          Cl+0
HETATM   44  C   UNK     0       5.671  -2.725   1.586  0.00  0.00           C+0
HETATM   45  N   UNK     0       5.507  -1.694   0.585  0.00  0.00           N+0
HETATM   46  C   UNK     0       4.269  -1.054   0.992  0.00  0.00           C+0
HETATM   47  N   UNK     0       3.598  -0.427  -0.173  0.00  0.00           N+0
HETATM   48  C   UNK     0       3.613   0.953  -0.419  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.792   1.531  -0.305  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.588   1.952  -0.785  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.760   2.583  -2.128  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.348   1.741  -3.182  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.151   3.115  -2.395  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.237   3.743  -3.743  0.00  0.00           C+0
HETATM   55  O   UNK     0       3.702   4.875  -3.979  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.892   3.153  -4.813  0.00  0.00           O+0
HETATM   57  N   UNK     0       1.248   1.563  -0.430  0.00  0.00           N+0
HETATM   58  C   UNK     0      -0.003   2.086  -0.678  0.00  0.00           C+0
HETATM   59  O   UNK     0      -0.711   1.563  -1.633  0.00  0.00           O+0
HETATM   60  H   UNK     0       2.416   6.385   0.129  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.938   6.345   1.235  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.259   5.129   1.405  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.498   4.903   1.265  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.726   3.653   1.468  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.364   3.771  -0.751  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.113   2.148   1.826  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.018   2.705  -1.221  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.169   4.542  -0.334  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.441   3.496   0.426  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.302   4.298  -1.622  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.751   2.057  -2.696  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.526   1.895  -0.886  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.190   1.692  -2.648  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.979  -1.949  -0.079  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.872  -2.398   0.999  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.278  -1.147   2.321  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.623  -2.726   2.710  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.413  -2.628   3.590  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.275  -2.617   2.169  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.796  -3.540   2.120  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.879   0.451   2.753  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.182  -0.635   3.969  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.112   0.229   2.744  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.361  -2.751   0.467  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.820  -5.342  -0.562  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.304  -4.351   0.898  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.831  -4.013   0.001  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.617  -5.024  -2.405  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.608  -3.645  -2.397  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.561  -3.511  -2.673  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.411  -2.102  -2.827  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.167  -0.905  -1.896  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.871  -1.794  -1.744  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.427  -3.512  -0.200  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.154  -3.350  -0.290  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.459  -1.035   2.437  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.298  -4.345   3.421  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.242  -5.430   4.317  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.160  -1.532  -0.188  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.357  -0.454   1.875  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.722   2.870  -0.074  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.092   3.491  -2.245  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.389   1.889  -3.372  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.491   3.787  -1.595  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.870   2.249  -2.443  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.361   2.634  -5.492  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.252   0.649   0.160  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   63   64                                             
CONECT    4    3    5   58   65                                             
CONECT    5    4    6   66                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14   67                                             
CONECT    9    8   10   68   69                                             
CONECT   10    9   11   12   70                                             
CONECT   11   10                                                            
CONECT   12   10   13   71   72                                             
CONECT   13   12   14   73                                                  
CONECT   14   13   15    8                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22   74                                             
CONECT   18   17   19   20   21                                             
CONECT   19   18   75   76   77                                             
CONECT   20   18   78   79   80                                             
CONECT   21   18   81   82   83                                             
CONECT   22   17   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30   84                                             
CONECT   26   25   27   28   29                                             
CONECT   27   26   85   86   87                                             
CONECT   28   26   29   88   89                                             
CONECT   29   28   26   90   91                                             
CONECT   30   25   31   92                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   47   93                                             
CONECT   34   33   35   94   95                                             
CONECT   35   34   36   37   46                                             
CONECT   36   35   96                                                       
CONECT   37   35   38   44                                                  
CONECT   38   37   39   97                                                  
CONECT   39   38   40   98                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   37                                                  
CONECT   45   44   46   99                                                  
CONECT   46   45   47   35  100                                             
CONECT   47   46   48   33                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   57  101                                             
CONECT   51   50   52   53  102                                             
CONECT   52   51  103                                                       
CONECT   53   51   54  104  105                                             
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54  106                                                       
CONECT   57   50   58  107                                                  
CONECT   58   57   59    4                                                  
CONECT   59   58                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    3                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   12                                                            
CONECT   72   12                                                            
CONECT   73   13                                                            
CONECT   74   17                                                            
CONECT   75   19                                                            
CONECT   76   19                                                            
CONECT   77   19                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   21                                                            
CONECT   83   21                                                            
CONECT   84   25                                                            
CONECT   85   27                                                            
CONECT   86   27                                                            
CONECT   87   27                                                            
CONECT   88   28                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   29                                                            
CONECT   92   30                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   34                                                            
CONECT   96   36                                                            
CONECT   97   38                                                            
CONECT   98   39                                                            
CONECT   99   45                                                            
CONECT  100   46                                                            
CONECT  101   50                                                            
CONECT  102   51                                                            
CONECT  103   52                                                            
CONECT  104   53                                                            
CONECT  105   53                                                            
CONECT  106   56                                                            
CONECT  107   57                                                            
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
    1.7005    5.7718    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765    4.8941   -0.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250    4.1966    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    3.1962   -0.0233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6008    2.5884    1.0158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    2.6096    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832    2.7764    1.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873    2.4517   -0.3525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7256    3.5960   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4880    3.5487   -1.6997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4939    3.9463   -3.1025 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.0294    2.1462   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8803    1.2675   -2.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    1.2104   -0.6670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325    0.0368    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7861   -0.1976    0.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513   -1.0374    0.5495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1245   -1.4291    1.9399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5585   -1.9183    1.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048   -2.5806    2.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -0.2794    2.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345   -0.8740    0.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032   -1.2828    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347   -0.8307    1.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6688   -4.3399    3.0974 C   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

C₃₇H₄₈Cl₃N₇O₁₂

Average Mass

889.1800 Da

Monoisotopic Mass

887.24265 Da

IUPAC Name

(3R)-3-[(1S,4R,7S,12R,14S,17S,20R,23S,31R)-7-tert-butyl-12,26,27-trichloro-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]2CC(Cl)CNN2C(=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/C37H48Cl3N7O12/c1-35(2,3)27-32(55)47-19(10-15(38)13-41-47)29(52)42-18(14-58-5)28(51)43-25(21(48)11-22(49)50)31(54)46-20(30(53)45-26(33(56)59-27)36(4)8-9-36)12-37(57)16-6-7-17(39)23(40)24(16)44-34(37)46/h6-7,15,18-21,25-27,34,41,44,48,57H,8-14H2,1-5H3,(H,42,52)(H,43,51)(H,45,53)(H,49,50)/t15?,18-,19-,20-,21+,25+,26-,27+,34-,37+/m0/s1

InChI Key

GOUIVYIRLLTNCF-RMDRTFJASA-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	17190458

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	1.7	ALOGPS
logP	-0.87	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.79	ChemAxon
pKa (Strongest Basic)	3.12	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	217.17 m³·mol⁻¹	ChemAxon
Polarizability	86.43 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

NPA008717

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17257427

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16099518

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Kutzneride 8 (NP0006714)

MOL for NP0006714 (Kutzneride 8)

3D MOL for NP0006714 (Kutzneride 8)

3D SDF for NP0006714 (Kutzneride 8)

3D-SDF for NP0006714 (Kutzneride 8)

PDB for NP0006714 (Kutzneride 8)

3D PDB for NP0006714 (Kutzneride 8)

SMILES for NP0006714 (Kutzneride 8)

INCHI for NP0006714 (Kutzneride 8)

Structure for NP0006714 (Kutzneride 8)

3D Structure for NP0006714 (Kutzneride 8)