NP-MRD: Showing NP-Card for 2,6-bis[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]hexanoic acid (NP0317179)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 16:52:48 UTC

Updated at

2022-09-11 16:52:48 UTC

NP-MRD ID

NP0317179

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,6-bis[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]hexanoic acid

Description

2,6-Bis[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]Henicosa-3,8,10-trien-6-yl]hexanoic acid belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. 2,6-Bis[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]Henicosa-3,8,10-trien-6-yl]hexanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251514592D          

 70 79  0  0  0  0            999 V2000
   14.2445   -1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6557   -2.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8618   -3.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4781   -3.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0059   -4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7889   -4.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9340   -4.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1589   -4.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8006   -3.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5511   -3.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2721   -2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4772   -2.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2711   -1.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8599   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6548   -1.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8609   -1.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4497   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6539   -0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2427    0.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8590    0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2702   -0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4468   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040    0.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1440   -1.2365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3451   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7672   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905   -0.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916   -0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138   -0.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977   -0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301    0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    0.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   -1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -1.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977   -2.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429   -2.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -3.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -2.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287   -1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -0.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292    1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    2.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119    2.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189    1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1504    0.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    1.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486   -2.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -1.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7802   -1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4763   -1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7653   -4.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1965   -5.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0212   -5.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8029   -6.4001    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 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  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  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  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  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
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 36 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 34 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 33 59  1  0  0  0  0
 59 60  1  0  0  0  0
 31 60  1  0  0  0  0
 60 61  2  0  0  0  0
 30 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 25 65  1  0  0  0  0
 65 66  1  0  0  0  0
 14 66  1  0  0  0  0
 22 66  2  0  0  0  0
  9 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
M  END

     RDKit          3D

144153  0  0  0  0  0  0  0  0999 V2000
   10.9859    3.1805   -2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8351    3.1217   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6637    4.0799   -0.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9189    2.0999   -1.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8539    2.1125   -0.4761 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5420    2.0428   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111    0.7371   -1.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255   -0.3807   -0.9344 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3100   -0.1152   -0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -0.2917   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202   -1.2853   -1.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -1.4635   -1.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -2.4771   -2.9159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211   -0.6523   -1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437    0.3451   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    0.5509   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247    1.6925    0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    2.0542    1.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    2.9974    1.9766 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4550    2.5777    3.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    1.1756    3.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    1.0748    3.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -0.3795    3.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -0.5055    3.7531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793   -0.7742    2.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841   -0.7670    3.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354   -0.5310    4.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771   -0.4956    5.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0290   -0.6942    4.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2522   -0.6545    4.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9559   -0.9309    2.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7351   -0.9678    2.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7463   -1.2068    0.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8560   -0.7180    0.1739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8424    0.7936    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400    1.3630   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7991    1.0131   -1.9287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0085    1.4760   -2.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1256    2.3268   -3.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4734    2.7613   -4.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0765    2.7237   -4.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7490   -0.4852   -2.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1120   -0.7795   -3.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168   -0.9565   -1.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7294   -1.2188   -1.2258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3317   -2.6867   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1866   -3.3628   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4306   -2.5657    0.1936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3253   -3.4216    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1603   -1.2064    0.7510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2589   -0.2783    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2480   -1.1359    2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681   -0.3633    4.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9766   -0.1338    6.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597    4.3346    1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    4.5178    0.7970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    5.4411    2.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    1.2899    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    1.3995   -0.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261   -2.1676   -1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3104   -1.6576   -1.6961 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9355   -1.5189   -3.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1404   -2.7706   -1.0406 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0263   -4.0214   -1.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6105   -2.4092   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8505   -1.0048   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6198   -0.3609   -0.0133 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9173    0.9921    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0305    1.4072    1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3619    1.0164    1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    3.8470   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    3.6387   -3.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4102    2.1921   -2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9176    3.0547    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    2.8593   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6826    2.1296   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6298    0.6699   -2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793    0.7067   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -2.6060   -3.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244   -0.7970   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097    2.5499    0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    1.3317    1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    2.9870    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    2.5727    3.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    3.2570    4.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    0.9390    4.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    0.4199    3.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515    1.3595    2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781    1.7310    4.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   -0.7064    4.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -1.0336    3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416   -1.7381    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    0.0420    1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8949   -0.3087    6.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2965   -0.4850    5.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7549    1.0692    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7232    1.2703   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334    0.8335   -0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6163    2.4514   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282    1.4154   -2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3509    3.4056   -4.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0398    3.3154   -3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0539    1.8603   -4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1534   -0.4994   -3.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968   -0.1423   -4.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9233   -1.8240   -3.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540   -1.1992   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597   -0.1447   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1162   -1.8150   -2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7027   -1.2046   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762   -2.8290   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5254   -3.0852   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5879   -3.6240    0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5650   -4.3078   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9704   -2.4486   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7565   -3.9587    1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7390   -4.2143    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1939   -2.8604    1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2232   -0.8415    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1698   -0.0935   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3422    0.6196    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6722   -2.0884    2.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9330   -0.3272    2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722    6.3771    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7159   -2.4081   -3.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081   -3.1543   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712   -0.9416   -3.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478   -2.5536   -3.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9719   -1.1841   -3.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7522   -2.9956   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313   -4.9360   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9368   -4.1410   -2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421   -4.0995   -2.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0749   -3.1786   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0972   -2.6064   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5696   -1.0747    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3636   -0.3646   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072   -0.9901    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2886    2.1971    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061    0.5754    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6297    1.8988    2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5239    0.3617    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0823    0.8921    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5106    2.0780    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
 64 63  1  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 68 70  1  0
 68  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 34 33  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 37 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  6
 50 52  1  0
 27 53  1  0
 53 54  2  0
 19 55  1  0
 55 57  1  0
 55 56  2  0
 18 58  1  0
 58 59  2  0
 58 15  1  0
 15 14  2  0
 14 12  1  0
 12 13  1  0
 12 11  2  0
 11 60  1  0
 60 61  1  0
 61 62  1  6
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 61 63  1  0
  8 67  1  0
 61  8  1  0
 11 10  1  0
 15 16  1  0
 53 24  1  0
 32 26  1  0
 45 34  1  0
 52 31  1  0
 50 34  1  0
 64131  1  0
 64132  1  0
 64133  1  0
 63130  1  1
 65134  1  0
 65135  1  0
 66136  1  0
 66137  1  0
 67138  1  1
 69139  1  0
 69140  1  0
 69141  1  0
 70142  1  0
 70143  1  0
 70144  1  0
  5 74  1  1
  6 75  1  0
  6 76  1  0
  7 77  1  0
  7 78  1  0
 17 81  1  0
 17 82  1  0
 19 83  1  1
 20 84  1  0
 20 85  1  0
 21 86  1  0
 21 87  1  0
 22 88  1  0
 22 89  1  0
 23 90  1  0
 23 91  1  0
 25 92  1  0
 25 93  1  0
 28 94  1  0
 30 95  1  0
 35 96  1  0
 35 97  1  0
 36 98  1  0
 36 99  1  0
 37100  1  6
 40101  1  0
 40102  1  0
 40103  1  0
 43104  1  0
 43105  1  0
 43106  1  0
 44107  1  0
 44108  1  0
 44109  1  0
 45110  1  6
 46111  1  0
 46112  1  0
 47113  1  0
 47114  1  0
 48115  1  6
 49116  1  0
 49117  1  0
 49118  1  0
 51119  1  0
 51120  1  0
 51121  1  0
 52122  1  0
 52123  1  0
 57124  1  0
 14 80  1  0
 13 79  1  0
 60125  1  0
 60126  1  0
 62127  1  0
 62128  1  0
 62129  1  0
  1 71  1  0
  1 72  1  0
  1 73  1  0
M  END


  Mrv1533004251514592D          

 70 79  0  0  0  0            999 V2000
   14.2445   -1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6557   -2.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8618   -3.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4781   -3.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0059   -4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7889   -4.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9340   -4.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1589   -4.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8006   -3.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5511   -3.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2721   -2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4772   -2.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2711   -1.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8599   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6548   -1.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8609   -1.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4497   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6539   -0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2427    0.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8590    0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2702   -0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4468   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040    0.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1440   -1.2365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3451   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7672   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905   -0.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916   -0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138   -0.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977   -0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301    0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    0.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   -1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -1.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977   -2.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429   -2.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -3.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -2.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287   -1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -0.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292    1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    2.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119    2.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189    1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1504    0.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    1.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486   -2.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -1.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7802   -1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4763   -1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7653   -4.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1965   -5.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0212   -5.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8029   -6.4001    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 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  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  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  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  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
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 36 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 34 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 33 59  1  0  0  0  0
 59 60  1  0  0  0  0
 31 60  1  0  0  0  0
 60 61  2  0  0  0  0
 30 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 25 65  1  0  0  0  0
 65 66  1  0  0  0  0
 14 66  1  0  0  0  0
 22 66  2  0  0  0  0
  9 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317179

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2C(C)(C)C(CCC22OC3=C4CN(C(CCCCN5CC6=C(C=C(O)C7=C6OC68CCC(OC(C)=O)C(C)(C)C6CCC(C)C8(C)C7)C5=O)C(O)=O)C(=O)C4=CC(O)=C3CC12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C56H74N2O12/c1-29-14-16-42-51(5,6)44(67-31(3)59)18-20-55(42)53(29,9)25-35-40(61)23-33-37(46(35)69-55)27-57(48(33)63)22-12-11-13-39(50(65)66)58-28-38-34(49(58)64)24-41(62)36-26-54(10)30(2)15-17-43-52(7,8)45(68-32(4)60)19-21-56(43,54)70-47(36)38/h23-24,29-30,39,42-45,61-62H,11-22,25-28H2,1-10H3,(H,65,66)

> <INCHI_KEY>
MAVPMSYXHOEOLG-UHFFFAOYSA-N

> <FORMULA>
C56H74N2O12

> <MOLECULAR_WEIGHT>
967.21

> <EXACT_MASS>
966.524175831

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
108.22585592223223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]-2-[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3,8,10-trien-6-yl]hexanoic acid

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
8.424134314333337

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.753613032007445

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.089888224428852

> <JCHEM_PKA_STRONGEST_BASIC>
-1.260841237350137

> <JCHEM_POLAR_SURFACE_AREA>
189.44

> <JCHEM_REFRACTIVITY>
260.21650000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]-2-[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3,8,10-trien-6-yl]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      26.590  -3.033   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.491  -4.112   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.875  -5.603   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.776  -6.682   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.293  -6.269   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.411  -7.694   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.873  -8.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.277  -9.228   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.830  -7.927   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.161  -6.469   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.562  -5.768   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.908  -4.778   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      21.424  -4.366   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      21.039  -2.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.139  -1.796   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.622  -2.208   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.007  -3.699   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.106  -2.621   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.754  -0.304   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      22.853   0.774   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      20.270   0.108   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.171  -0.971   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.634  -0.876   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.807   0.424   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      17.069  -2.308   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      15.578  -2.693   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.499  -1.594   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.008  -1.978   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.929  -0.879   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.438  -1.264   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       9.359  -0.165   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       7.836  -0.392   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.149   0.987   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.666   1.399   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.200   0.935   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.756   0.180   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.178  -0.411   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.378  -1.938   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.156  -2.874   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.356  -4.401   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.133  -5.338   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.333  -6.865   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.711  -4.748   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.734  -2.284   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.399  -3.787   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.195  -2.216   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.534  -0.757   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.111  -0.167   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.089   1.360   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.134   2.297   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.934   3.824   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.556   1.707   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.273   3.220   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.702   2.803   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.281   2.891   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.380   3.969   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.996   5.461   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       7.864   3.557   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.249   2.066   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.614   1.354   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      10.993   2.040   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      10.025  -2.748   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      11.104  -3.847   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.534  -3.132   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      18.256  -3.288   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      19.556  -2.462   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      20.095  -9.280   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      20.900 -10.593   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      22.440 -10.553   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      20.165 -11.947   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   67                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13   17                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   66                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16    2   12   18                                             
CONECT   18   17                                                            
CONECT   19   15   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   66                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   65                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   62                                                  
CONECT   31   30   32   60                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   59                                                  
CONECT   34   33   35   55                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   47   52                                             
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   36   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   36   53   54                                             
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   34   56                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   33   60                                                  
CONECT   60   59   31   61                                                  
CONECT   61   60                                                            
CONECT   62   30   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   25   66                                                       
CONECT   66   65   14   22                                                  
CONECT   67    9   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  158    0
END

View in JSmol

Synonyms

Value	Source
2,6-Bis[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0,.0,.0,]henicosa-3,8,10-trien-6-yl]hexanoate	Generator
2,6-Bis[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3,8,10-trien-6-yl]hexanoate	Generator

Chemical Formula

C₅₆H₇₄N₂O₁₂

Average Mass

967.2100 Da

Monoisotopic Mass

966.52418 Da

IUPAC Name

6-[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]-2-[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3,8,10-trien-6-yl]hexanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CCC2C(C)(C)C(CCC22OC3=C4CN(C(CCCCN5CC6=C(C=C(O)C7=C6OC68CCC(OC(C)=O)C(C)(C)C6CCC(C)C8(C)C7)C5=O)C(O)=O)C(=O)C4=CC(O)=C3CC12C)OC(C)=O

InChI Identifier

InChI=1S/C56H74N2O12/c1-29-14-16-42-51(5,6)44(67-31(3)59)18-20-55(42)53(29,9)25-35-40(61)23-33-37(46(35)69-55)27-57(48(33)63)22-12-11-13-39(50(65)66)58-28-38-34(49(58)64)24-41(62)36-26-54(10)30(2)15-17-43-52(7,8)45(68-32(4)60)19-21-56(43,54)70-47(36)38/h23-24,29-30,39,42-45,61-62H,11-22,25-28H2,1-10H3,(H,65,66)

InChI Key

MAVPMSYXHOEOLG-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 xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Alpha-amino acid or derivatives
Isoindolone
Isoindoline
Isoindole or derivatives
Tricarboxylic acid or derivatives
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Carboxylic acid derivative
Carboxylic acid
Ether
Oxacycle
Azacycle
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	6.61	ALOGPS
logP	8.42	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	3.09	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	189.44 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	260.22 m³·mol⁻¹	ChemAxon
Polarizability	108.23 Å³	ChemAxon
Number of Rings	10	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

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

85360774

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,6-bis[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]hexanoic acid (NP0317179)

MOL for NP0317179 (2,6-bis[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]hexanoic acid)

3D MOL for NP0317179 (2,6-bis[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]hexanoic acid)

3D SDF for NP0317179 (2,6-bis[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]hexanoic acid)

3D-SDF for NP0317179 (2,6-bis[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]hexanoic acid)

PDB for NP0317179 (2,6-bis[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]hexanoic acid)

3D PDB for NP0317179 (2,6-bis[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]hexanoic acid)

SMILES for NP0317179 (2,6-bis[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]hexanoic acid)

INCHI for NP0317179 (2,6-bis[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]hexanoic acid)

Structure for NP0317179 (2,6-bis[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]hexanoic acid)

3D Structure for NP0317179 (2,6-bis[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]hexanoic acid)