NP-MRD: Showing NP-Card for Antibiotic K-41 (NP0024682)

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Record Information

Version

2.0

Created at

2021-06-19 16:59:51 UTC

Updated at

2021-06-29 23:49:10 UTC

NP-MRD ID

NP0024682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic K-41

Provided By

JEOL Database JEOL Logo

Description

Antibiotic K-41 is found in Streptomyces hygroscopicus K-41. Antibiotic K-41 was first documented in 1997 (Hoshi, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118593D          

148154  0  0  0  0            999 V2000
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M  END

     RDKit          3D

148154  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192118593D          

148154  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0024682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(O[H])[C@]1(O[H])O[C@]([H])(C([H])([H])[C@]2([H])O[C@]3(O[C@](C([H])([H])[H])([C@]4([H])O[C@@]([H])(C([H])([H])C4([H])[H])[C@]4([H])O[C@@]([H])(C([H])([H])C4([H])[H])[C@]4([H])O[C@@](O[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C5([H])[H])[C@]4([H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]3([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])[C@@](OC([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H82O18/c1-23-38(62-37-20-18-30(54-10)28(6)59-37)25(3)46(9,52)65-39(23)33-16-15-31(60-33)32-17-19-35(61-32)45(8)42(57-13)27(5)48(66-45)24(2)34(55-11)21-29(63-48)22-36-44(7,58-14)41(56-12)26(4)47(53,64-36)40(49)43(50)51/h23-42,49,52-53H,15-22H2,1-14H3,(H,50,51)/t23-,24+,25-,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,44-,45+,46-,47+,48-/m0/s1

> <INCHI_KEY>
QFHLVPYVNFSTBE-MRFRPEDESA-N

> <FORMULA>
C48H82O18

> <MOLECULAR_WEIGHT>
947.166

> <EXACT_MASS>
946.5501158

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
100.65670993615967

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-[(2R,3R,4S,5S,6R)-2-hydroxy-6-{[(2R,3S,4R,5S,7R,9R,10R)-2-[(2S,2'R,5R,5'S)-5'-[(2R,3S,4S,5S,6S)-6-hydroxy-4-{[(2S,5S,6S)-5-methoxy-6-methyloxan-2-yl]oxy}-3,5,6-trimethyloxan-2-yl]-[2,2'-bioxolane]-5-yl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
4.554747077666665

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.838162071004387

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4305739338657815

> <JCHEM_PKA_STRONGEST_BASIC>
-3.66080110039568

> <JCHEM_POLAR_SURFACE_AREA>
217.97999999999993

> <JCHEM_REFRACTIVITY>
233.6767

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-hydroxy[(2R,3R,4S,5S,6R)-2-hydroxy-6-{[(2R,3S,4R,5S,7R,9R,10R)-2-[(2S,2'R,5R,5'S)-5'-[(2R,3S,4S,5S,6S)-6-hydroxy-4-{[(2S,5S,6S)-5-methoxy-6-methyloxan-2-yl]oxy}-3,5,6-trimethyloxan-2-yl]-[2,2'-bioxolane]-5-yl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

148154  0  0  0  0  0  0  0  0999 V2000
   -5.9097   -1.7893    4.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3051   -2.5120    3.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398   -2.1493    3.4625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8255   -0.7754    2.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827   -0.4620    2.4140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2270    0.0313    0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387    1.3042    0.6466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7228    2.2634    1.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943    3.4693    1.6226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8767    3.1794    1.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098    4.3420    2.8138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6489    4.7695    2.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5235   -2.9153    0.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6106   -2.2426   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -4.6543   -0.2406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7678   -4.4092   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8267   -5.4680   -1.9664 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2552   -5.5942   -3.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562   -4.2097   -3.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217   -3.7481   -2.4453 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5101   -2.2268   -2.3261 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4219   -1.8117   -3.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3734    0.2665   -4.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732   -0.2337   -4.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0913    0.1883   -2.1060 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2492    1.7138   -2.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267   -0.2659   -0.9146 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9658    0.4127   -0.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703    0.6394    0.3136 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0534    1.3738    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    1.7519    1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    2.5303    2.2783 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6559    3.8129    1.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    4.7691    1.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514    1.7153    2.4195 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7069    2.4612    3.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    1.4226    1.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091   -1.7910   -0.9299 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2929   -2.5138   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803   -4.2275   -1.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -5.3293   -0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -3.7552    2.0571 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2630   -2.7570    2.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -3.1135    2.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -3.8730    2.8851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6781   -3.7339    4.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3046   -3.2030    2.5383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1268   -3.4628    1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479   -0.7393    4.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1773    0.0026    3.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5136   -0.7115    1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    0.3508    3.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1611    0.2153    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2689    3.0321    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1318    3.9475    2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1771    4.4086    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960    5.3547    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688    6.2317    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733    5.9190   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1781    1.3179   -2.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1916    0.4784   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6608   -1.3699    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9683   -5.3521    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -3.4899   -1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4657   -5.9491   -4.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981   -4.2144   -4.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155   -3.5784   -4.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -4.2651   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303   -1.7649   -2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    1.2997   -4.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0777   -0.2674   -4.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769   -0.6990   -5.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0033    5.7386    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    4.5119    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.910  -1.789   4.769  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.305  -2.512   3.704  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.940  -2.149   3.462  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.825  -0.775   2.817  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.383  -0.462   2.414  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.227   0.031   0.962  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.039   1.304   0.647  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.723   2.263   1.665  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.494   3.469   1.623  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.877   3.179   1.814  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.010   4.342   2.814  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.649   4.769   2.621  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.118   3.566   4.128  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.106   3.417   4.829  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.934   3.023   4.513  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.246   4.173   0.259  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.021   5.490   0.121  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.585   3.212  -0.905  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.999   2.928  -0.868  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.670   3.285  -2.073  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.765   1.890  -0.777  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.184   0.867  -1.848  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.349   2.168  -0.854  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.820   2.533  -2.120  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.489  -1.535   2.730  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.822  -2.835   2.244  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.524  -2.915   0.844  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.160  -3.386   0.655  0.00  0.00           C+0
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HETATM   32  C   UNK     0       0.498  -4.454  -2.488  0.00  0.00           C+0
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HETATM   50  C   UNK     0       2.344   2.530   2.278  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.656   3.813   1.714  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.613   4.769   1.833  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.651   1.715   2.420  0.00  0.00           C+0
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HETATM   66  C   UNK     0      -4.127  -3.463   1.264  0.00  0.00           C+0
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HETATM   76  H   UNK     0      -4.102   1.052   0.729  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.269   3.032   0.930  0.00  0.00           H+0
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HETATM   79  H   UNK     0      -1.132   3.947   2.754  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.157   2.565   5.350  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.177   4.409   0.172  0.00  0.00           H+0
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HETATM   95  H   UNK     0       0.661  -1.370   0.646  0.00  0.00           H+0
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HETATM  102  H   UNK     0       0.313  -4.715  -3.534  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.939  -6.505  -2.031  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.281  -6.268  -1.369  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.083  -6.311  -3.499  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.466  -5.949  -4.096  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.498  -4.214  -4.581  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.916  -3.578  -4.087  0.00  0.00           H+0
HETATM  109  H   UNK     0       5.277  -4.265  -2.285  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.530  -1.765  -2.502  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.582   1.300  -4.364  0.00  0.00           H+0
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HETATM  146  H   UNK     0      -3.696  -4.292   0.691  0.00  0.00           H+0
HETATM  147  H   UNK     0      -5.156  -3.746   1.506  0.00  0.00           H+0
HETATM  148  H   UNK     0      -4.165  -2.585   0.612  0.00  0.00           H+0
CONECT    1    2   67   68   69                                             
CONECT    2    3    1                                                       
CONECT    3   65    4    2   70                                             
CONECT    4    5    3   71   72                                             
CONECT    5    6   25    4   73                                             
CONECT    6    5    7   74   75                                             
CONECT    7    8   21    6   76                                             
CONECT    8    9    7                                                       
CONECT    9   10   11   16    8                                             
CONECT   10    9   77                                                       
CONECT   11    9   12   13   78                                             
CONECT   12   11   79                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   80                                                       
CONECT   16   17    9   18   81                                             
CONECT   17   16   82   83   84                                             
CONECT   18   19   16   21   85                                             
CONECT   19   18   20                                                       
CONECT   20   19   86   87   88                                             
CONECT   21   23   22    7   18                                             
CONECT   22   21   89   90   91                                             
CONECT   23   21   24                                                       
CONECT   24   23   92   93   94                                             
CONECT   25    5   26                                                       
CONECT   26   25   65   27   63                                             
CONECT   27   28   26                                                       
CONECT   28   30   60   27   29                                             
CONECT   29   28   95   96   97                                             
CONECT   30   28   59   31   98                                             
CONECT   31   32   30   99  100                                             
CONECT   32   31   33  101  102                                             
CONECT   33   34   32   59  103                                             
CONECT   34   35   33  104   58                                             
CONECT   35   34   36  105  106                                             
CONECT   36   35   37  107  108                                             
CONECT   37   38   36   58  109                                             
CONECT   38   37   56   39  110                                             
CONECT   39   40   38                                                       
CONECT   40   39   43   42   41                                             
CONECT   41   40  111  112  113                                             
CONECT   42   40  114                                                       
CONECT   43   40   45   44  115                                             
CONECT   44   43  116  117  118                                             
CONECT   45   46   43   56  119                                             
CONECT   46   45   47                                                       
CONECT   47   46   55   48  120                                             
CONECT   48   49   47  121  122                                             
CONECT   49   50   48  123  124                                             
CONECT   50   53   49   51  125                                             
CONECT   51   50   52                                                       
CONECT   52   51  126  127  128                                             
CONECT   53   55   50   54  129                                             
CONECT   54   53  130  131  132                                             
CONECT   55   53   47                                                       
CONECT   56   38   45   57  133                                             
CONECT   57   56  134  135  136                                             
CONECT   58   37   34                                                       
CONECT   59   33   30                                                       
CONECT   60   63   28   61  137                                             
CONECT   61   60   62                                                       
CONECT   62   61  138  139  140                                             
CONECT   63   60   26   64  141                                             
CONECT   64   63  142  143  144                                             
CONECT   65   26    3   66  145                                             
CONECT   66   65  146  147  148                                             
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    3                                                            
CONECT   71    4                                                            
CONECT   72    4                                                            
CONECT   73    5                                                            
CONECT   74    6                                                            
CONECT   75    6                                                            
CONECT   76    7                                                            
CONECT   77   10                                                            
CONECT   78   11                                                            
CONECT   79   12                                                            
CONECT   80   15                                                            
CONECT   81   16                                                            
CONECT   82   17                                                            
CONECT   83   17                                                            
CONECT   84   17                                                            
CONECT   85   18                                                            
CONECT   86   20                                                            
CONECT   87   20                                                            
CONECT   88   20                                                            
CONECT   89   22                                                            
CONECT   90   22                                                            
CONECT   91   22                                                            
CONECT   92   24                                                            
CONECT   93   24                                                            
CONECT   94   24                                                            
CONECT   95   29                                                            
CONECT   96   29                                                            
CONECT   97   29                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   32                                                            
CONECT  103   33                                                            
CONECT  104   34                                                            
CONECT  105   35                                                            
CONECT  106   35                                                            
CONECT  107   36                                                            
CONECT  108   36                                                            
CONECT  109   37                                                            
CONECT  110   38                                                            
CONECT  111   41                                                            
CONECT  112   41                                                            
CONECT  113   41                                                            
CONECT  114   42                                                            
CONECT  115   43                                                            
CONECT  116   44                                                            
CONECT  117   44                                                            
CONECT  118   44                                                            
CONECT  119   45                                                            
CONECT  120   47                                                            
CONECT  121   48                                                            
CONECT  122   48                                                            
CONECT  123   49                                                            
CONECT  124   49                                                            
CONECT  125   50                                                            
CONECT  126   52                                                            
CONECT  127   52                                                            
CONECT  128   52                                                            
CONECT  129   53                                                            
CONECT  130   54                                                            
CONECT  131   54                                                            
CONECT  132   54                                                            
CONECT  133   56                                                            
CONECT  134   57                                                            
CONECT  135   57                                                            
CONECT  136   57                                                            
CONECT  137   60                                                            
CONECT  138   62                                                            
CONECT  139   62                                                            
CONECT  140   62                                                            
CONECT  141   63                                                            
CONECT  142   64                                                            
CONECT  143   64                                                            
CONECT  144   64                                                            
CONECT  145   65                                                            
CONECT  146   66                                                            
CONECT  147   66                                                            
CONECT  148   66                                                            
MASTER        0    0    0    0    0    0    0    0  148    0  308    0
END

RDKit          3D

148154  0  0  0  0  0  0  0  0999 V2000
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   -5.3051   -2.5120    3.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0387    1.3042    0.6466 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₈₂O₁₈

Average Mass

947.1660 Da

Monoisotopic Mass

946.55012 Da

IUPAC Name

(2S)-2-hydroxy-2-[(2R,3R,4S,5S,6R)-2-hydroxy-6-{[(2R,3S,4R,5S,7R,9R,10R)-2-[(2S,2'R,5R,5'S)-5'-[(2R,3S,4S,5S,6S)-6-hydroxy-4-{[(2S,5S,6S)-5-methoxy-6-methyloxan-2-yl]oxy}-3,5,6-trimethyloxan-2-yl]-[2,2'-bioxolane]-5-yl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid

Traditional Name

(S)-hydroxy[(2R,3R,4S,5S,6R)-2-hydroxy-6-{[(2R,3S,4R,5S,7R,9R,10R)-2-[(2S,2'R,5R,5'S)-5'-[(2R,3S,4S,5S,6S)-6-hydroxy-4-{[(2S,5S,6S)-5-methoxy-6-methyloxan-2-yl]oxy}-3,5,6-trimethyloxan-2-yl]-[2,2'-bioxolane]-5-yl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]([H])(O[H])[C@]1(O[H])O[C@]([H])(C([H])([H])[C@]2([H])O[C@]3(O[C@](C([H])([H])[H])([C@]4([H])O[C@@]([H])(C([H])([H])C4([H])[H])[C@]4([H])O[C@@]([H])(C([H])([H])C4([H])[H])[C@]4([H])O[C@@](O[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C5([H])[H])[C@]4([H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]3([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])[C@@](OC([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C48H82O18/c1-23-38(62-37-20-18-30(54-10)28(6)59-37)25(3)46(9,52)65-39(23)33-16-15-31(60-33)32-17-19-35(61-32)45(8)42(57-13)27(5)48(66-45)24(2)34(55-11)21-29(63-48)22-36-44(7,58-14)41(56-12)26(4)47(53,64-36)40(49)43(50)51/h23-42,49,52-53H,15-22H2,1-14H3,(H,50,51)/t23-,24+,25-,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,44-,45+,46-,47+,48-/m0/s1

InChI Key

QFHLVPYVNFSTBE-MRFRPEDESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces hygroscopicus K-41	JEOL database	Hoshi, M., et al, J. Antibiotics 50, 631 (1997)

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	3.05	ALOGPS
logP	4.55	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	217.98 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	233.68 m³·mol⁻¹	ChemAxon
Polarizability	100.66 Å³	ChemAxon
Number of Rings	7	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

Hoshi, M., et al. (1997). Hoshi, M., et al, J. Antibiotics 50, 631 (1997). J. Antibiotics.

Showing NP-Card for Antibiotic K-41 (NP0024682)

MOL for NP0024682 (Antibiotic K-41)

3D MOL for NP0024682 (Antibiotic K-41)

3D SDF for NP0024682 (Antibiotic K-41)

3D-SDF for NP0024682 (Antibiotic K-41)

PDB for NP0024682 (Antibiotic K-41)

3D PDB for NP0024682 (Antibiotic K-41)

SMILES for NP0024682 (Antibiotic K-41)

INCHI for NP0024682 (Antibiotic K-41)

Structure for NP0024682 (Antibiotic K-41)

3D Structure for NP0024682 (Antibiotic K-41)