NP-MRD: Showing NP-Card for UK-79465 (NP0006090)

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Record Information

Version

2.0

Created at

2020-12-09 03:09:35 UTC

Updated at

2021-07-15 16:53:48 UTC

NP-MRD ID

NP0006090

Secondary Accession Numbers

None

Natural Product Identification

Common Name

UK-79465

Provided By

NPAtlas

Description

UK-79465 is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on UK-79465.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119033D          

120124  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307012119033D          

120124  0  0  0  0            999 V2000
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    2.4991   -3.7186    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5578    1.6871    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268    0.3106    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    1.4865    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132   -0.2526    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -0.6377    2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593   -1.8730    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -3.4700    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -2.6275    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1657   -1.5914   -3.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0006090

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]11O[C@@]2([H])C([H])([H])[C@]([H])(OC(=O)[C@]3([H])C([H])=C(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]4([H])OC([H])([H])\C(=C(/[H])\C(\[H])=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C(=C([H])/C2([H])[H])C([H])([H])[H])[C@@]34O[H])C1([H])[H])C(=C(/[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H64O12/c1-12-24(5)35-29(10)37(54-40(46)23(3)4)38(45)43(56-35)21-32-20-31(55-43)18-17-27(8)34(53-41(47)25(6)13-2)26(7)15-14-16-30-22-51-39-36(50-11)28(9)19-33(42(48)52-32)44(30,39)49/h12,14-17,19,23,25-26,29,31-39,45,49H,13,18,20-22H2,1-11H3/b15-14-,24-12+,27-17-,30-16-/t25-,26+,29-,31-,32+,33+,34-,35-,36-,37+,38-,39-,43+,44-/m1/s1

> <INCHI_KEY>
WYGWUWHGWCRPPI-QVGQASOISA-N

> <FORMULA>
C44H64O12

> <MOLECULAR_WEIGHT>
784.984

> <EXACT_MASS>
784.439777501

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
86.34520445757326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2S,3R,4S,4'S,5R,6S,8'R,10'Z,12'R,13'S,14'Z,16'Z,20'R,21'R,24'S)-6-[(2E)-but-2-en-2-yl]-3,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-4-[(2-methylpropanoyl)oxy]-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-12'-yl (2R)-2-methylbutanoate

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
6.435883348000001

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.773342602502492

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.113572917900372

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6798263889855902

> <JCHEM_POLAR_SURFACE_AREA>
156.28

> <JCHEM_REFRACTIVITY>
211.4522000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,3R,4S,4'S,5R,6S,8'R,10'Z,12'R,13'S,14'Z,16'Z,20'R,21'R,24'S)-6-[(2E)-but-2-en-2-yl]-3,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-4-[(2-methylpropanoyl)oxy]-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-12'-yl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

120124  0  0  0  0  0  0  0  0999 V2000
    6.1482   -4.8860   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507   -3.5220   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984   -3.1426   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944   -4.1465   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -1.8189   -1.0615 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1817   -1.2907    0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899   -0.2781   -0.2846 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0971    0.6960    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    0.9914    1.0827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0481   -0.3164    1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538   -1.4310    0.5132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4533   -2.5318    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -2.4485   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -2.3070   -1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122   -2.4581   -2.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -2.0137   -0.1753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4066   -2.9561   -0.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360   -3.7774    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119   -3.6411    1.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341   -4.7395    0.5118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1274   -5.4618    1.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5401   -5.8063   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140   -6.5621   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778   -0.6356   -0.3764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2903   -0.1069    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097    0.1037   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270    1.1379   -1.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    2.2359   -1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369    3.0614   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051    4.0260    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    5.1057    0.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866    4.4850    0.8083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3523    5.2973    0.9090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7224    6.5905    1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    6.8833    2.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    5.4644   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738    6.7239   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    4.5373   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    3.2929   -1.0920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3591    2.2091   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    1.7583   -2.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    1.8971    0.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    3.2268   -0.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1193    2.2511    0.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -0.8917   -0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    0.5330   -1.4226 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4978    0.0996   -2.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752    0.5463   -1.2393 C   0  0  1  0  0  0  0  0  0  0  0  0
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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       6.148  -4.886  -0.563  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.651  -3.522  -0.927  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.398  -3.143  -0.719  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.494  -4.146  -0.099  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.841  -1.819  -1.062  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.182  -1.291   0.060  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.290  -0.278  -0.285  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.097   0.696   0.855  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.601   0.991   1.083  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.048  -0.316   1.309  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.554  -1.431   0.513  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.453  -2.532   0.234  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.097  -2.449  -1.074  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.376  -2.307  -1.242  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.912  -2.458  -2.646  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.331  -2.014  -0.175  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.407  -2.956  -0.343  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.836  -3.777   0.685  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.212  -3.641   1.792  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.934  -4.739   0.512  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.127  -5.462   1.846  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.540  -5.806  -0.505  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.314  -6.562  -0.055  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.978  -0.636  -0.376  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.290  -0.107   0.973  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.010   0.104  -1.188  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.327   1.138  -1.952  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.136   2.236  -1.505  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.837   3.061  -0.524  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.605   4.026   0.325  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.675   5.106   0.269  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.587   4.485   0.808  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.352   5.297   0.909  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.722   6.590   1.341  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.135   6.883   2.567  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.621   5.464  -0.352  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.174   6.724  -0.570  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.663   4.537  -1.261  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.424   3.293  -1.092  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.359   2.209  -0.962  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.052   1.758  -2.112  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.079   1.897   0.237  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.426   3.227  -0.012  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.119   2.251   0.957  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.094  -0.892  -0.646  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.879   0.533  -1.423  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.498   0.100  -2.671  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.375   0.546  -1.239  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.648   0.673   0.142  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.478   1.654   0.657  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.984   2.446  -0.210  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.808   1.845   2.077  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.643   2.128   2.966  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.888   2.889   2.231  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.859  -0.858  -1.631  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.952  -0.932  -3.123  0.00  0.00           C+0
HETATM   57  H   UNK     0       5.975  -5.554  -1.453  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.236  -4.839  -0.352  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.669  -5.306   0.321  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.368  -2.861  -1.375  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.889  -4.502   0.878  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.311  -4.998  -0.801  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.499  -3.719   0.123  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.104  -1.997  -1.887  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.558   1.687   0.671  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.527   0.311   1.800  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.629   1.486   2.117  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.113  -0.253   1.006  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.023  -0.638   2.389  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.359  -1.873   1.137  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.147  -3.470   0.204  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.077  -2.628   1.109  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.447  -2.511  -1.947  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.126  -2.080  -3.354  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.815  -1.859  -2.808  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.019  -3.525  -2.842  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.000  -2.115   0.840  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.878  -4.300   0.163  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.209  -6.552   1.704  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.261  -5.273   2.522  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.025  -5.063   2.366  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.321  -5.329  -1.480  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.355  -6.545  -0.607  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.579  -7.549   0.392  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.619  -6.774  -0.885  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.823  -5.954   0.747  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.984  -0.756  -0.887  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.405  -0.046   1.662  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.975  -0.832   1.518  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.832   0.856   1.008  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.937  -0.169  -1.220  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.921   1.082  -2.988  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.071   2.449  -2.025  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.556   4.322  -0.142  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.666   3.726   1.369  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.885   4.229   1.869  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.684   4.870   1.683  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.480   7.916   2.829  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.045   6.885   2.548  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.501   6.216   3.382  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.847   6.870   0.286  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.748   6.612  -1.512  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.526   7.579  -0.736  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.118   4.629  -2.229  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.982   3.185  -2.066  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.841   2.362   1.652  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.556   1.599  -1.329  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.567   0.864  -3.297  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.893   1.317  -1.842  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.270   0.880   2.443  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.880   2.685   2.399  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.944   2.657   3.894  0.00  0.00           H+0
HETATM  113  H   UNK     0       4.200   1.170   3.284  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.596   2.745   1.379  0.00  0.00           H+0
HETATM  115  H   UNK     0       6.438   3.899   2.169  0.00  0.00           H+0
HETATM  116  H   UNK     0       7.386   2.708   3.209  0.00  0.00           H+0
HETATM  117  H   UNK     0       5.869  -0.960  -1.175  0.00  0.00           H+0
HETATM  118  H   UNK     0       5.930  -1.296  -3.496  0.00  0.00           H+0
HETATM  119  H   UNK     0       4.827   0.092  -3.575  0.00  0.00           H+0
HETATM  120  H   UNK     0       4.166  -1.591  -3.565  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3   60                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   61   62   63                                             
CONECT    5    3    6   55   64                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   46   45                                             
CONECT    8    7    9   65   66                                             
CONECT    9    8   10   42   67                                             
CONECT   10    9   11   68   69                                             
CONECT   11   10   12   45   70                                             
CONECT   12   11   13   71   72                                             
CONECT   13   12   14   73                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   74   75   76                                             
CONECT   16   14   17   24   77                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   78                                             
CONECT   21   20   79   80   81                                             
CONECT   22   20   23   82   83                                             
CONECT   23   22   84   85   86                                             
CONECT   24   16   25   26   87                                             
CONECT   25   24   88   89   90                                             
CONECT   26   24   27   91                                                  
CONECT   27   26   28   92                                                  
CONECT   28   27   29   93                                                  
CONECT   29   28   30   43                                                  
CONECT   30   29   31   94   95                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   43   96                                             
CONECT   33   32   34   36   97                                             
CONECT   34   33   35                                                       
CONECT   35   34   98   99  100                                             
CONECT   36   33   37   38                                                  
CONECT   37   36  101  102  103                                             
CONECT   38   36   39  104                                                  
CONECT   39   38   40   43  105                                             
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    9                                                       
CONECT   43   39   44   29   32                                             
CONECT   44   43  106                                                       
CONECT   45   11    7                                                       
CONECT   46    7   47   48  107                                             
CONECT   47   46  108                                                       
CONECT   48   46   49   55  109                                             
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54  110                                             
CONECT   53   52  111  112  113                                             
CONECT   54   52  114  115  116                                             
CONECT   55   48   56    5  117                                             
CONECT   56   55  118  119  120                                             
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   12                                                            
CONECT   72   12                                                            
CONECT   73   13                                                            
CONECT   74   15                                                            
CONECT   75   15                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   21                                                            
CONECT   81   21                                                            
CONECT   82   22                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   23                                                            
CONECT   86   23                                                            
CONECT   87   24                                                            
CONECT   88   25                                                            
CONECT   89   25                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   30                                                            
CONECT   95   30                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   35                                                            
CONECT   99   35                                                            
CONECT  100   35                                                            
CONECT  101   37                                                            
CONECT  102   37                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   44                                                            
CONECT  107   46                                                            
CONECT  108   47                                                            
CONECT  109   48                                                            
CONECT  110   52                                                            
CONECT  111   53                                                            
CONECT  112   53                                                            
CONECT  113   53                                                            
CONECT  114   54                                                            
CONECT  115   54                                                            
CONECT  116   54                                                            
CONECT  117   55                                                            
CONECT  118   56                                                            
CONECT  119   56                                                            
CONECT  120   56                                                            
MASTER        0    0    0    0    0    0    0    0  120    0  248    0
END

RDKit          3D

120124  0  0  0  0  0  0  0  0999 V2000
    6.1482   -4.8860   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507   -3.5220   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984   -3.1426   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944   -4.1465   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -1.8189   -1.0615 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1817   -1.2907    0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899   -0.2781   -0.2846 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0971    0.6960    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    0.9914    1.0827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0481   -0.3164    1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538   -1.4310    0.5132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4533   -2.5318    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -2.4485   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -2.3070   -1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122   -2.4581   -2.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -2.0137   -0.1753 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.6749    5.1057    0.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866    4.4850    0.8083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3523    5.2973    0.9090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7224    6.5905    1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    6.8833    2.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    5.4644   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738    6.7239   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0517    1.7583   -2.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    1.8971    0.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    3.2268   -0.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1193    2.2511    0.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -0.8917   -0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    0.5330   -1.4226 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4978    0.0996   -2.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752    0.5463   -1.2393 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6483    0.6732    0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780    1.6543    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836    2.4459   -0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8080    1.8445    2.0772 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6433    2.1280    2.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.8891    2.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593   -0.8581   -1.6305 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9517   -0.9320   -3.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   -5.5537   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358   -4.8393   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6694   -5.3057    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682   -2.8611   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886   -4.5017    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -4.9984   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   -3.7186    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044   -1.9971   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578    1.6871    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268    0.3106    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294    1.4865    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3593   -1.8730    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -3.4700    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -2.6275    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6188   -6.7742   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9837   -0.7559   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 16 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1'r,2S,3R,4S,4's,5R,6S,8'r,10'z,12'r,13's,14'z,20'r,21'r,24's)-6-[(2E)-But-2-en-2-yl]-3,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-4-[(2-methylpropanoyl)oxy]-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1,.0,]pentacosane]-10',14',16',22'-tetraen-12'-yl 2-methylbutanoic acid	Generator

Chemical Formula

C₄₄H₆₄O₁₂

Average Mass

784.9840 Da

Monoisotopic Mass

784.43978 Da

IUPAC Name

(1'R,2S,3R,4S,4'S,5R,6S,8'R,10'Z,12'R,13'S,14'Z,16'Z,20'R,21'R,24'S)-6-[(2E)-but-2-en-2-yl]-3,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-4-[(2-methylpropanoyl)oxy]-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-12'-yl (2R)-2-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)O[C@@H]1[C@@H](C)\C=C/C=C2/CO[C@@H]3[C@H](OC)C(C)=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1\C)O[C@@]1(C4)O[C@@H]([C@@H](C)[C@H](OC(=O)C(C)C)[C@H]1O)C(\C)=C\C)[C@]23O

InChI Identifier

InChI=1S/C44H64O12/c1-12-24(5)35-29(10)37(54-40(46)23(3)4)38(45)43(56-35)21-32-20-31(55-43)18-17-27(8)34(53-41(47)25(6)13-2)26(7)15-14-16-30-22-51-39-36(50-11)28(9)19-33(42(48)52-32)44(30,39)49/h12,14-17,19,23,25-26,29,31-39,45,49H,13,18,20-22H2,1-11H3/b15-14-,24-12+,27-17-,30-16-/t25?,26-,29+,31+,32-,33-,34+,35+,36+,37-,38+,39+,43-,44+/m0/s1

InChI Key

WYGWUWHGWCRPPI-QVGQASOISA-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
Streptomyces hygroscopicus	NPAtlas	1624368

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	5.47	ALOGPS
logP	6.44	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	156.28 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	211.45 m³·mol⁻¹	ChemAxon
Polarizability	86.35 Å³	ChemAxon
Number of Rings	5	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

NPA016391

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438238

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587649

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for UK-79465 (NP0006090)

MOL for NP0006090 (UK-79465)

3D MOL for NP0006090 (UK-79465)

3D SDF for NP0006090 (UK-79465)

3D-SDF for NP0006090 (UK-79465)

PDB for NP0006090 (UK-79465)

3D PDB for NP0006090 (UK-79465)

SMILES for NP0006090 (UK-79465)

INCHI for NP0006090 (UK-79465)

Structure for NP0006090 (UK-79465)

3D Structure for NP0006090 (UK-79465)