NP-MRD: Showing NP-Card for (3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (NP0266732)

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Record Information

Version

2.0

Created at

2022-09-08 11:17:16 UTC

Updated at

2022-09-08 11:17:16 UTC

NP-MRD ID

NP0266732

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

Description

2,2'-Dimethylelaiophylin belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on 2,2'-dimethylelaiophylin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082213172D          

 74 78  0  0  1  0            999 V2000
   -4.0519   -3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374   -2.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374   -1.9702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0519   -1.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7664   -1.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519   -0.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374   -0.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8677    0.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071    0.3118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9946    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893    1.0870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9017    1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    1.7190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7465    1.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411    2.4943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.4579    2.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8859    3.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5696    7.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.6491   13.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202   13.4075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2202   14.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5057   12.9950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1829    7.0628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8510    5.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774    5.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    4.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358    2.9222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5785    2.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229   -1.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9085   -1.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -2.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6229   -3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229   -4.0327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3374   -4.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -4.4452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9085   -5.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -4.0327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4795   -4.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -3.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
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 72 73  1  1  0  0  0
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 66 74  1  0  0  0  0
M  END

     RDKit          3D

166170  0  0  0  0  0  0  0  0999 V2000
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   11.9042    0.2455    0.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309082213172D          

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   -2.6229   -3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229   -4.0327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3374   -4.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -4.4452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9085   -5.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -4.0327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4795   -4.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -3.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 33 31  1  1  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 38 46  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 33 52  1  0  0  0  0
 26 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 15 61  1  0  0  0  0
 61 62  1  6  0  0  0
  7 63  1  0  0  0  0
 63 64  1  0  0  0  0
  3 64  1  0  0  0  0
 64 65  1  1  0  0  0
 66 65  1  6  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  1  0  0  0
 68 70  1  0  0  0  0
 70 71  1  1  0  0  0
 70 72  1  0  0  0  0
 72 73  1  1  0  0  0
 72 74  1  0  0  0  0
 66 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0266732

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1[C@@H](C)O[C@](O)(C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C(C)=C\C=C\[C@H](C)[C@H](OC(=O)\C(C)=C\C=C\[C@@H]1C)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)[C@H](CC)[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C56H92O18/c1-15-39-35(11)73-55(65,25-43(39)69-45-23-41(57)49(61)37(13)67-45)33(9)47(59)31(7)51-27(3)19-17-21-30(6)54(64)72-52(28(4)20-18-22-29(5)53(63)71-51)32(8)48(60)34(10)56(66)26-44(40(16-2)36(12)74-56)70-46-24-42(58)50(62)38(14)68-46/h17-22,27-28,31-52,57-62,65-66H,15-16,23-26H2,1-14H3/b19-17+,20-18+,29-22+,30-21+/t27-,28-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,51-,52-,55+,56+/m0/s1

> <INCHI_KEY>
VKUKIBXGSJGOCU-XEVYVBOWSA-N

> <FORMULA>
C56H92O18

> <MOLECULAR_WEIGHT>
1053.334

> <EXACT_MASS>
1052.628366122

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
166

> <JCHEM_AVERAGE_POLARIZABILITY>
116.98126554744036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

> <JCHEM_LOGP>
7.189752652000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.947839930186104

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.373987789559711

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0347778378241337

> <JCHEM_POLAR_SURFACE_AREA>
269.81999999999994

> <JCHEM_REFRACTIVITY>
274.852

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.564  -5.988   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.230  -5.218   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.230  -3.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.564  -2.908   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.897  -3.678   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.564  -1.368   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.230  -0.598   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.220   0.582   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.240   0.582   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.723   0.315   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.767   2.029   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.283   2.297   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.777   3.209   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.260   2.941   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.303   4.656   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.826   4.422   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.321   4.788   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.232   3.546   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -9.120   6.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.985   7.145   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.362   7.015   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.996   8.511   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.230  10.033   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.320  11.275   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.360  12.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.003  12.074   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.530  13.521   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.047  13.788   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.540  14.701   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.024  14.433   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.067  16.148   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.583  16.415   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.077  17.327   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.087  16.148   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.411  18.097   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.411  19.637   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.744  20.407   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -9.744  21.947   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.078  22.717   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.078  24.257   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -12.412  25.027   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -9.744  25.027   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.744  26.567   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.411  24.257   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.077  25.027   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.411  22.717   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.077  20.407   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.077  21.947   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.743  22.717   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.743  19.637   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.410  20.407   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.743  18.097   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -6.481  12.308   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.985  11.942   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.075  13.184   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.186  10.625   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.322   9.585   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.945   9.715   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.311   8.219   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.076   6.697   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -3.987   5.455   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.946   4.319   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.896  -1.368   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -4.896  -2.908   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -3.562  -3.678   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -3.562  -5.218   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -4.896  -5.988   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -4.896  -7.528   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -6.230  -8.298   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -3.562  -8.298   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -3.562  -9.838   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -2.229  -7.528   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -0.895  -8.298   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -2.229  -5.988   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   64                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   63                                             
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   61                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   53                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   52                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   47                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   38                                                       
CONECT   47   36   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   33                                                       
CONECT   53   26   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   15   62                                                  
CONECT   62   61                                                            
CONECT   63    7   64                                                       
CONECT   64   63    3   65                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   74                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   66                                                       
MASTER        0    0    0    0    0    0    0    0   74    0  156    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₉₂O₁₈

Average Mass

1053.3340 Da

Monoisotopic Mass

1052.62837 Da

IUPAC Name

(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H]1[C@@H](C)O[C@](O)(C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C(C)=C\C=C\[C@H](C)[C@H](OC(=O)\C(C)=C\C=C\[C@@H]1C)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)[C@H](CC)[C@@H](C)O1

InChI Identifier

InChI=1S/C56H92O18/c1-15-39-35(11)73-55(65,25-43(39)69-45-23-41(57)49(61)37(13)67-45)33(9)47(59)31(7)51-27(3)19-17-21-30(6)54(64)72-52(28(4)20-18-22-29(5)53(63)71-51)32(8)48(60)34(10)56(66)26-44(40(16-2)36(12)74-56)70-46-24-42(58)50(62)38(14)68-46/h17-22,27-28,31-52,57-62,65-66H,15-16,23-26H2,1-14H3/b19-17+,20-18+,29-22+,30-21+/t27-,28-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,51-,52-,55+,56+/m0/s1

InChI Key

VKUKIBXGSJGOCU-XEVYVBOWSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Hemiacetal
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	7.19	ChemAxon
pKa (Strongest Acidic)	11.37	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	269.82 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	274.85 m³·mol⁻¹	ChemAxon
Polarizability	116.98 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58918089

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127039691

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (NP0266732)

MOL for NP0266732 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D MOL for NP0266732 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D SDF for NP0266732 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D-SDF for NP0266732 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

PDB for NP0266732 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D PDB for NP0266732 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

SMILES for NP0266732 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

INCHI for NP0266732 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

Structure for NP0266732 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D Structure for NP0266732 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)