NP-MRD: Showing NP-Card for 4-({2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl}oxy)-4-oxobut-2-enoic acid (NP0278699)

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Record Information

Version

2.0

Created at

2022-09-09 03:49:27 UTC

Updated at

2022-09-09 03:49:28 UTC

NP-MRD ID

NP0278699

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-({2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl}oxy)-4-oxobut-2-enoic acid

Description

4-({2-Hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-5-methyl-6-(propan-2-yl)oxan-4-yl}oxy)-4-oxobut-2-enoic acid 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 4-({2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-5-methyl-6-(propan-2-yl)oxan-4-yl}oxy)-4-oxobut-2-enoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092205492D          

 50 51  0  0  0  0            999 V2000
    1.9370   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192   -1.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923   -0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744   -1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441   -2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869   -1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   -2.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -2.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8118   -1.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5637   -3.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -3.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334   -3.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209   -3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -4.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782   -4.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479   -4.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960   -3.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263   -2.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835   -3.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -3.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -3.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -5.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -6.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -6.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -7.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -8.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -7.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -3.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 37  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 46 50  1  0  0  0  0
 32 50  1  0  0  0  0
M  END

     RDKit          3D

110111  0  0  0  0  0  0  0  0999 V2000
   -0.4112    1.0283   -4.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406    0.3997   -3.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    1.1194   -2.0213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3605    2.0516   -2.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780    2.7340   -1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168    3.0442   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9683    2.9539    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9763    3.4487    1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3372    2.5203   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0579    1.7067    1.0239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1256    2.5993    1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6524    0.3879    0.5809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7576    0.2267   -0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9672   -0.8110    1.2743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8378   -1.8937    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327   -0.3922    1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958   -0.1722    0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    0.2628    1.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697   -0.3511   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065   -0.9126   -1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0988   -0.7486   -2.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -1.4871   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381   -2.5957   -1.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422   -0.8017   -0.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    0.5541   -0.7522 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6916    0.4150   -0.5095 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5927   -0.0129    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887   -0.7510   -1.1891 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0328   -0.8925   -2.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -1.8601   -0.4831 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2253   -2.9775   -1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -1.6789   -0.0640 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7000   -2.9080    0.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601   -0.5952    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323   -0.3209    0.8627 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6886    0.0275    2.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4027    1.2057    2.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    1.9003    1.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    1.6895    3.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5121    2.8058    3.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9484    3.2885    5.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6863    2.6406    6.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6701    4.4929    5.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232   -1.5923    0.4105 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5202   -1.2288    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519   -1.7820   -1.0036 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2357   -3.0026   -1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720   -3.2179   -3.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9141   -4.2721   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376   -1.8537   -1.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087    1.2524   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    0.2286   -5.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    1.8907   -4.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    1.9309   -2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635    2.2136   -3.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497    3.4268   -2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851    3.5529    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8539    4.1143    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1233    4.1136    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8964    2.6150    2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9094    3.5235   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3651    1.4482    1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0985    2.1549    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0531    3.6074    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9756   -2.5815    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7083   -1.5218   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7304   -2.5721    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8368    1.1591    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647    0.5573    2.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -0.4999    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0598    0.4050   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0905   -1.3032   -2.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504    0.2765   -3.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -1.3013   -3.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8198    0.9203    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4737   -0.2567    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6772    0.4397    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771    1.0723    4.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479    3.3828    2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7263   -0.6663   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1251   -2.1569    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8618   -0.6715    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0549   -0.9233   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6152   -3.6984   -3.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49108  1  0
 49109  1  0
 49110  1  0
M  END


  Mrv1652309092205492D          

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    0.0640   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6737   -8.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -7.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8986   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -3.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 14 15  1  0  0  0  0
 16 14  1  4  0  0  0
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 17 18  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 39 40  2  0  0  0  0
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 41 43  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 46 50  1  0  0  0  0
 32 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0278699

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C=CC=C(C)CC(C)C(O)C(C)C=C(C)C=C(C)C(=O)OC1C(C)C(O)C(C)C1(O)CC(OC(=O)C=CC(O)=O)C(C)C(O1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O11/c1-21(2)36-27(8)31(48-33(42)16-15-32(40)41)20-39(46,50-36)29(10)35(44)28(9)37-30(47-11)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-26(7)38(45)49-37/h12-16,18-19,21,24-25,27-31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)

> <INCHI_KEY>
PQLOHEMXTLVMFP-UHFFFAOYSA-N

> <FORMULA>
C39H60O11

> <MOLECULAR_WEIGHT>
704.898

> <EXACT_MASS>
704.413562752

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
75.78766604601742

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-5-methyl-6-(propan-2-yl)oxan-4-yl}oxy)-4-oxobut-2-enoic acid

> <JCHEM_LOGP>
6.739793830999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.688235750879965

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8176817748621015

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7345538750536854

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998

> <JCHEM_REFRACTIVITY>
193.28150000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-({2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl}oxy)-4-oxobut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       3.616  -1.851   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.142  -3.298   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.659  -3.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.132  -2.118   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.122  -0.939   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.639  -1.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.166  -2.653   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.176  -3.833   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.682  -2.921   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.209  -4.368   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.219  -5.547   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.726  -4.635   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.715  -3.455   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.252  -6.082   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.769  -6.350   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.262  -7.262   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.746  -6.995   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.469  -6.133   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.756  -8.174   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.239  -7.907   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.249  -9.087   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.713  -6.460   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.702  -5.280   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.196  -6.192   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.669  -4.745   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.153  -4.478   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.626  -3.031   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.163  -5.657   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.689  -7.105   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.646  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.119  -3.943   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.344  -6.570   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.990  -7.340   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.990  -8.880   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.324  -9.650   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.324 -11.190   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.990 -11.960   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.657 -11.960   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.657 -13.500   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.991 -14.270   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.991 -15.810   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.325 -13.500   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.344  -9.650   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.344 -11.190   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.677  -8.880   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.011  -9.650   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.345  -8.880   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.011 -11.190   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.677  -7.340   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24    3   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   50                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   35   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   46   32                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  102    0
END

View in JSmol

Synonyms

Value	Source
4-({2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-5-methyl-6-(propan-2-yl)oxan-4-yl}oxy)-4-oxobut-2-enoate	Generator

Chemical Formula

C₃₉H₆₀O₁₁

Average Mass

704.8980 Da

Monoisotopic Mass

704.41356 Da

IUPAC Name

4-({2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-5-methyl-6-(propan-2-yl)oxan-4-yl}oxy)-4-oxobut-2-enoic acid

Traditional Name

4-({2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl}oxy)-4-oxobut-2-enoic acid

CAS Registry Number

Not Available

SMILES

COC1C=CC=C(C)CC(C)C(O)C(C)C=C(C)C=C(C)C(=O)OC1C(C)C(O)C(C)C1(O)CC(OC(=O)C=CC(O)=O)C(C)C(O1)C(C)C

InChI Identifier

InChI=1S/C39H60O11/c1-21(2)36-27(8)31(48-33(42)16-15-32(40)41)20-39(46,50-36)29(10)35(44)28(9)37-30(47-11)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-26(7)38(45)49-37/h12-16,18-19,21,24-25,27-31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)

InChI Key

PQLOHEMXTLVMFP-UHFFFAOYSA-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
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Hemiacetal
Lactone
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
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	6.74	ChemAxon
pKa (Strongest Acidic)	2.82	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	169.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	193.28 m³·mol⁻¹	ChemAxon
Polarizability	75.79 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75287497

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-({2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl}oxy)-4-oxobut-2-enoic acid (NP0278699)

MOL for NP0278699 (4-({2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl}oxy)-4-oxobut-2-enoic acid)

3D MOL for NP0278699 (4-({2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl}oxy)-4-oxobut-2-enoic acid)

3D SDF for NP0278699 (4-({2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl}oxy)-4-oxobut-2-enoic acid)

3D-SDF for NP0278699 (4-({2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl}oxy)-4-oxobut-2-enoic acid)

PDB for NP0278699 (4-({2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl}oxy)-4-oxobut-2-enoic acid)

3D PDB for NP0278699 (4-({2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl}oxy)-4-oxobut-2-enoic acid)

SMILES for NP0278699 (4-({2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl}oxy)-4-oxobut-2-enoic acid)

INCHI for NP0278699 (4-({2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl}oxy)-4-oxobut-2-enoic acid)

Structure for NP0278699 (4-({2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl}oxy)-4-oxobut-2-enoic acid)

3D Structure for NP0278699 (4-({2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl}oxy)-4-oxobut-2-enoic acid)