NP-MRD: Showing NP-Card for Antibiotic F 1 (NP0062150)

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Record Information

Version

2.0

Created at

2022-04-28 06:48:58 UTC

Updated at

2022-04-28 06:48:58 UTC

NP-MRD ID

NP0062150

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic F 1

Description

Antibiotic F 1 is found in Micromonospora chalcea KY 11091.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208492D          

 56 61  0  0  1  0            999 V2000
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  1  2  2  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
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  4 22  1  1  0  0  0
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 25 24  1  6  0  0  0
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 35 36  1  0  0  0  0
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 27 40  1  6  0  0  0
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 15 53  1  6  0  0  0
  3 54  1  6  0  0  0
  1 55  1  0  0  0  0
 55 56  2  0  0  0  0
M  CHG  2  32   1  34  -1
M  END

     RDKit          3D

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    5.1979   -0.1736    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6552    1.4920    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   -0.1299    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059    1.0102    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 51  1  0
 51 52  1  0
 52 53  1  1
 52 54  1  0
 54 56  1  0
 54 55  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 38 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 36 48  1  6
 48 49  1  0
 49 50  2  0
 52  6  1  0
 46 12  1  0
 29 17  1  0
 49 33  1  0
 28 20  1  0
 44 36  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  5 60  1  0
  6 61  1  6
  7 62  1  6
  8 63  1  0
  8 64  1  0
  8 65  1  0
 10 66  1  1
 51106  1  0
 51107  1  0
 53108  1  0
 53109  1  0
 53110  1  0
 12 67  1  1
 13 68  1  0
 13 69  1  0
 14 70  1  0
 16 71  1  0
 16 72  1  0
 16 73  1  0
 17 74  1  6
 18 75  1  0
 19 76  1  0
 20 77  1  1
 21 78  1  1
 22 79  1  0
 23 80  1  1
 24 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  6
 27 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  1
 30 91  1  0
 30 92  1  0
 30 93  1  0
 35 94  1  0
 37 95  1  0
 37 96  1  0
 39 97  1  0
 41 98  1  0
 42 99  1  1
 43100  1  0
 44101  1  6
 45102  1  0
 47103  1  0
 47104  1  0
 47105  1  0
M  CHG  2  54   1  56  -1
M  END


  Mrv1652304282208492D          

 56 61  0  0  1  0            999 V2000
    3.1318    1.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178    0.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4910    0.6428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9397    1.3351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3678    0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099    2.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    3.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    1.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    0.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362    1.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849    2.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114    1.2079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9628    0.5156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5979    0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893   -0.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -0.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459   -1.4241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6536   -0.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664   -0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899   -2.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984   -2.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7424   -3.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509   -3.9717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3155   -3.5979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2715   -2.7740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9630   -2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467   -2.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -2.0987    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1456   -1.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241   -2.1714    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6240   -4.0479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -3.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -2.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -4.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -4.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380   -0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6106    0.4308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2354    1.1655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6840    1.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5079    1.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8832    1.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4345    0.3884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8097   -0.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7071    1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8601    1.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654    0.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649    2.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  4 22  1  1  0  0  0
 21 23  1  0  0  0  0
 20 24  1  6  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  6  0  0  0
 29 32  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 28 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 40  1  6  0  0  0
 17 41  1  0  0  0  0
 16 42  1  6  0  0  0
 42 43  2  0  0  0  0
 44 43  1  6  0  0  0
 45 44  1  6  0  0  0
 15 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  6  0  0  0
 48 51  1  6  0  0  0
 46 52  1  1  0  0  0
 15 53  1  6  0  0  0
  3 54  1  6  0  0  0
  1 55  1  0  0  0  0
 55 56  2  0  0  0  0
M  CHG  2  32   1  34  -1
M  END
> <DATABASE_ID>
NP0062150

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)N[C@H]1[C@@H](C)O[C@H](C[C@]1(C)[N+]([O-])=O)O[C@H]1C\C=C(C)/[C@@H]2C=C[C@H]3[C@@H](O)[C@@H](C)C[C@H](C)[C@H]3[C@]2(C)C(=O)C2=C(O)[C@@]3(CC(C=O)=C[C@@H](O)[C@@H]3\C=C1/C)OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H54N2O13/c1-19-9-12-29(55-30-17-39(6,43(51)52)34(23(5)54-30)42-38(50)53-8)20(2)14-27-28(45)15-24(18-44)16-41(27)36(48)31(37(49)56-41)35(47)40(7)26(19)11-10-25-32(40)21(3)13-22(4)33(25)46/h9-11,14-15,18,21-23,25-30,32-34,45-46,48H,12-13,16-17H2,1-8H3,(H,42,50)/b19-9-,20-14+/t21-,22-,23+,25+,26-,27-,28+,29-,30-,32+,33-,34-,39-,40+,41-/m0/s1

> <INCHI_KEY>
LOWINDRWCHWIPD-XUIXMYQCSA-N

> <FORMULA>
C41H54N2O13

> <MOLECULAR_WEIGHT>
782.884

> <EXACT_MASS>
782.362589807

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
81.40607968614889

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-[(2R,3R,4S,6R)-6-{[(1S,5R,6S,7E,9S,11Z,13S,16R,17S,18S,20S,21R,22S)-3-formyl-5,17,27-trihydroxy-8,12,18,20,22-pentamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-3,7,11,14,24(27)-pentaen-9-yl]oxy}-2,4-dimethyl-4-nitrooxan-3-yl]carbamate

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.5202739939777725

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.270357542640138

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.48642623275340746

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7564756300876802

> <JCHEM_POLAR_SURFACE_AREA>
221.05999999999997

> <JCHEM_REFRACTIVITY>
203.1843000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-[(2R,3R,4S,6R)-6-{[(1S,5R,6S,7E,9S,11Z,13S,16R,17S,18S,20S,21R,22S)-3-formyl-5,17,27-trihydroxy-8,12,18,20,22-pentamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-3,7,11,14,24(27)-pentaen-9-yl]oxy}-2,4-dimethyl-4-nitrooxan-3-yl]carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       5.846   3.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.983   2.819   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.207   1.489   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.650   1.200   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.487   2.492   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.287   1.475   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.245   4.013   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.617   4.713   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.776   6.245   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.863   3.705   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.025   2.413   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.726   1.042   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.401   3.626   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.238   4.919   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.101   2.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.264   0.962   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.449   0.029   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.127  -1.701   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.442  -1.688   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.246  -2.658   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.953  -1.821   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.351  -0.333   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.516  -2.374   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.328  -4.196   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.037  -5.036   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.119  -6.574   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.828  -7.414   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.456  -6.716   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.373  -5.178   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.664  -4.338   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.834  -5.207   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       1.489  -3.918   0.000  0.00  0.00           N+1
HETATM   33  O   UNK     0       2.138  -2.521   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.045  -4.053   0.000  0.00  0.00           O-1
HETATM   35  N   UNK     0       1.165  -7.556   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -0.208  -6.858   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.290  -5.320   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.499  -7.698   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.872  -7.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.910  -8.952   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.987  -0.051   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.964  -0.409   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.502  -0.488   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.340   0.804   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.639   2.176   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.477   3.468   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.015   3.389   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.715   2.017   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.878   0.725   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      14.578  -0.646   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      16.253   1.938   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.776   4.839   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.939   3.547   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.802   0.857   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.298   4.142   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.534   5.480   0.000  0.00  0.00           O+0
CONECT    1    2    6   55                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6    7   11                                             
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   45   53                                             
CONECT   16   15   17   42                                                  
CONECT   17   16   18   41                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21    4                                                       
CONECT   23   21                                                            
CONECT   24   20   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   40                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   31   32                                             
CONECT   30   29   25                                                       
CONECT   31   29                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   28   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   27                                                            
CONECT   41   17                                                            
CONECT   42   16   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   15   46                                                  
CONECT   46   45   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   44   50                                                  
CONECT   50   49                                                            
CONECT   51   48                                                            
CONECT   52   46                                                            
CONECT   53   15                                                            
CONECT   54    3                                                            
CONECT   55    1   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₄N₂O₁₃

Average Mass

782.8840 Da

Monoisotopic Mass

782.36259 Da

IUPAC Name

methyl N-[(2R,3R,4S,6R)-6-{[(1S,5R,6S,7E,9S,11Z,13S,16R,17S,18S,20S,21R,22S)-3-formyl-5,17,27-trihydroxy-8,12,18,20,22-pentamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-3,7,11,14,24(27)-pentaen-9-yl]oxy}-2,4-dimethyl-4-nitrooxan-3-yl]carbamate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)N[C@H]1[C@@H](C)O[C@H](C[C@]1(C)[N+]([O-])=O)O[C@H]1C\C=C(C)/[C@@H]2C=C[C@H]3[C@@H](O)[C@@H](C)C[C@H](C)[C@H]3[C@]2(C)C(=O)C2=C(O)[C@@]3(CC(C=O)=C[C@@H](O)[C@@H]3\C=C1/C)OC2=O

InChI Identifier

InChI=1S/C41H54N2O13/c1-19-9-12-29(55-30-17-39(6,43(51)52)34(23(5)54-30)42-38(50)53-8)20(2)14-27-28(45)15-24(18-44)16-41(27)36(48)31(37(49)56-41)35(47)40(7)26(19)11-10-25-32(40)21(3)13-22(4)33(25)46/h9-11,14-15,18,21-23,25-30,32-34,45-46,48H,12-13,16-17H2,1-8H3,(H,42,50)/b19-9-,20-14+/t21-,22-,23+,25+,26-,27-,28+,29-,30-,32+,33-,34-,39-,40+,41-/m0/s1

InChI Key

LOWINDRWCHWIPD-XUIXMYQCSA-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
Micromonospora chalcea KY 11091	Bacteria	KNApSAcK

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	3.28	ALOGPS
logP	3.52	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	0.49	ChemAxon
pKa (Strongest Basic)	-0.76	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	221.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	203.18 m³·mol⁻¹	ChemAxon
Polarizability	81.41 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

Not Available

References

General References

Not Available

Showing NP-Card for Antibiotic F 1 (NP0062150)

MOL for NP0062150 (Antibiotic F 1)

3D MOL for NP0062150 (Antibiotic F 1)

3D SDF for NP0062150 (Antibiotic F 1)

3D-SDF for NP0062150 (Antibiotic F 1)

PDB for NP0062150 (Antibiotic F 1)

3D PDB for NP0062150 (Antibiotic F 1)

SMILES for NP0062150 (Antibiotic F 1)

INCHI for NP0062150 (Antibiotic F 1)

Structure for NP0062150 (Antibiotic F 1)

3D Structure for NP0062150 (Antibiotic F 1)