NP-MRD: Showing NP-Card for 17-(acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 2-hydroxy-2-methylbutanoate (NP0279112)

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Record Information

Version

2.0

Created at

2022-09-09 04:23:08 UTC

Updated at

2022-09-09 04:23:08 UTC

NP-MRD ID

NP0279112

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-(acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 2-hydroxy-2-methylbutanoate

Description

17-(Acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]Hexacosan-22-yl 2-hydroxy-2-methylbutanoate belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. 17-(Acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]Hexacosan-22-yl 2-hydroxy-2-methylbutanoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241506282D          

 53 59  0  0  0  0            999 V2000
    1.9295    6.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071    5.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606    4.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    4.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    3.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    3.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    3.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397    3.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708    1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243    1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018    0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    0.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050   -1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740    0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964    0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724    0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634    2.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147    2.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    0.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    0.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    0.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565    0.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    1.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854    2.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    3.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258    3.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    3.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470    2.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    3.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    1.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    2.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    0.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918   -1.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4364    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210   -0.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987   -0.4612    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 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
 28 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
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 28 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  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 26 43  1  0  0  0  0
 43 44  1  0  0  0  0
  8 44  1  0  0  0  0
 24 44  1  0  0  0  0
 44 45  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

114120  0  0  0  0  0  0  0  0999 V2000
   -3.0798    7.2542   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961    6.1349    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    4.7934   -0.5760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2024    4.7649   -1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    3.6831    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    3.9923    1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324    2.3613   -0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359    1.2913    0.7814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1513    0.5656    1.3497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8217    0.1685    2.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -0.5221    0.4428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5484   -1.5781    0.2244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8944   -2.2473   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1846   -2.8267   -0.9596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624   -4.2386   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5900   -4.7630   -1.4990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8910   -6.0603   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7282   -3.7934   -1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3845   -3.0041   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238   -2.1198   -0.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8432   -1.2512    0.8445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7119   -2.1506    2.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8890   -0.3160    1.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052   -1.0082    0.3593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1335   -1.6593   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061   -0.7466   -0.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6846   -1.1450    1.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345   -0.5450    0.9936 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1803    0.3123    2.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    0.1308   -0.3787 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6167    1.5427   -0.3542 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3054    2.3516   -1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    3.4073   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    4.2690   -1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514    3.6488    0.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    1.7229   -0.5341 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8249    2.9200    0.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236    0.6069    0.1588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0542    0.4535   -0.0708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4427    0.6145   -1.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163   -0.7799   -1.1402 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8312   -0.3237   -2.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946   -2.1519   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -2.7115    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -1.7426    0.9786 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2068   -1.3337    0.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3086   -1.4499    1.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721   -1.9774    2.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6663   -1.0164    1.1374 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2002   -1.7884   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222   -1.2703    2.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7384    0.4432    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2926    1.3556    1.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407    7.5617   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256    8.1178   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    7.0049   -1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860    6.2613    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    6.1927    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982    4.6859   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757    3.7523   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089    5.4438   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502    5.2028   -2.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630    1.7638    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9589    1.3154    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126    0.7208    3.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7975   -0.0609   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -2.3484    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -1.4327   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637   -3.0310   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9597   -4.7522   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015   -4.5885   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006   -5.0425   -2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5885   -5.9101    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2435   -6.8738   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9602   -6.3017   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6478   -4.3897   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8449   -3.1203   -2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1872   -3.7378    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2982   -2.4356    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252   -1.3677   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890   -3.2126    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   -1.8520    2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7126   -2.1851    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4139   -0.6142    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -1.0309    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -1.6500   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -2.7048   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479    0.2104    2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0861    0.0136   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938    1.9557    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929    3.7728   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8844    4.4977   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305    5.2495   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    1.8907   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    3.6396   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.8565    1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504    1.4288   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -0.1788   -2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    0.5865   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -1.0539   -3.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -2.8522   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457   -2.1517   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -3.4297   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -3.3543    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132   -2.1872    1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266   -1.1876   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3799   -2.0684   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6521   -2.7483    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -0.8881    3.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7813    0.7060    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    0.6692   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7375    2.3692    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1933    1.5216    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6654    1.0844    2.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  5  6  2  0
  5  7  1  0
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  9 10  1  0
  9 11  1  0
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 16 18  1  0
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 21 23  1  1
 12 24  1  0
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 31 36  1  0
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 30 41  1  0
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 43 44  1  0
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 46 47  1  0
 47 48  2  0
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 49 51  1  1
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 39  8  1  0
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 39 24  1  0
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  4 61  1  0
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 29 88  1  0
 30 89  1  6
 31 90  1  1
 34 91  1  0
 34 92  1  0
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 36 94  1  6
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 42 99  1  0
 42100  1  0
 43101  1  0
 43102  1  0
 44103  1  0
 44104  1  0
 45105  1  1
 50106  1  0
 50107  1  0
 50108  1  0
 51109  1  0
 52110  1  0
 52111  1  0
 53112  1  0
 53113  1  0
 53114  1  0
M  END


  Mrv1533004241506282D          

 53 59  0  0  0  0            999 V2000
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    2.3071    5.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0365    4.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    3.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    3.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    3.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397    3.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708    1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243    1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018    0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1948    1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634    2.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147    2.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    0.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    0.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    0.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565    0.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    1.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854    2.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    3.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3100    3.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470    2.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    3.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    1.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    2.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    0.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918   -1.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4364    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210   -0.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9987   -0.4612    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 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
 28 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
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 28 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  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 26 43  1  0  0  0  0
 43 44  1  0  0  0  0
  8 44  1  0  0  0  0
 24 44  1  0  0  0  0
 44 45  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0279112

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(C(OC(C)=O)C(O)C3C12O)C4(C)CCC5OC(=O)C(C)(O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C39H61NO13/c1-9-19(4)32(44)52-31-26(42)25-21(17-40-16-18(3)11-12-23(40)36(25,8)47)22-15-37-29(38(22,31)48)27(43)28(50-20(5)41)30-34(37,6)14-13-24(39(30,49)53-37)51-33(45)35(7,46)10-2/h18-19,21-31,42-43,46-49H,9-17H2,1-8H3

> <INCHI_KEY>
TWZQQKSYGPDWKZ-UHFFFAOYSA-N

> <FORMULA>
C39H61NO13

> <MOLECULAR_WEIGHT>
751.911

> <EXACT_MASS>
751.414291028

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
81.65475101146578

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-(acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 2-hydroxy-2-methylbutanoate

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.398013852000001

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.442725085391707

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.793670866993542

> <JCHEM_PKA_STRONGEST_BASIC>
7.971105778296875

> <JCHEM_POLAR_SURFACE_AREA>
212.74999999999997

> <JCHEM_REFRACTIVITY>
185.66940000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-(acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 2-hydroxy-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.602  11.371   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.307  10.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.473   8.707   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.935   8.781   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.178   7.337   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.716   7.263   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.344   6.042   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.049   4.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.587   4.599   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.421   5.894   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.292   3.230   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.459   1.935   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.163   0.565   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       7.702   0.491   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       8.406  -0.878   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.945  -0.952   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.649  -2.322   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.778   0.342   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.073   1.712   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.535   1.786   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.830   3.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.958   4.690   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.174   3.907   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.920   2.009   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.778   0.928   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.309   1.574   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.521   0.167   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.343   1.140   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.396   2.679   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.719   0.297   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.897  -1.043   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.362  -0.852   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.022   0.767   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.235  -0.123   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.063   2.191   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.996   3.725   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.213   4.668   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.004   6.194   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.222   7.137   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.579   6.776   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.461   4.169   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.766   5.679   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.662   3.168   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.216   3.378   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.389   4.677   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.216   0.656   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.276  -0.461   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.838  -1.938   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.774  -0.102   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.415   1.395   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.133  -1.600   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.271   0.257   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.331  -0.861   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   44                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   21                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20   11   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   12   25   44                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   33   43                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30   35                                             
CONECT   29   28                                                            
CONECT   30   28   31   46                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   26   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   28   36                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   26   44                                                  
CONECT   44   43    8   24   45                                             
CONECT   45   44                                                            
CONECT   46   30   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

View in JSmol

Synonyms

Value	Source
17-(Acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0,.0,.0,.0,.0,]hexacosan-22-yl 2-hydroxy-2-methylbutanoic acid	Generator
17-(Acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 2-hydroxy-2-methylbutanoic acid	Generator

Chemical Formula

C₃₉H₆₁NO₁₃

Average Mass

751.9110 Da

Monoisotopic Mass

751.41429 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(C(OC(C)=O)C(O)C3C12O)C4(C)CCC5OC(=O)C(C)(O)CC

InChI Identifier

InChI=1S/C39H61NO13/c1-9-19(4)32(44)52-31-26(42)25-21(17-40-16-18(3)11-12-23(40)36(25,8)47)22-15-37-29(38(22,31)48)27(43)28(50-20(5)41)30-34(37,6)14-13-24(39(30,49)53-37)51-33(45)35(7,46)10-2/h18-19,21-31,42-43,46-49H,9-17H2,1-8H3

InChI Key

TWZQQKSYGPDWKZ-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 isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isobenzofurans

Sub Class

Not Available

Direct Parent

Isobenzofurans

Alternative Parents

Substituents

Isobenzofuran
2-furanone
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
1,2-diol
Carboxylic acid ester
Secondary alcohol
Hemiacetal
Lactone
Carboxylic acid derivative
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.75	ALOGPS
logP	1.4	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	10.79	ChemAxon
pKa (Strongest Basic)	7.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	212.75 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	185.67 m³·mol⁻¹	ChemAxon
Polarizability	81.65 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 17-(acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 2-hydroxy-2-methylbutanoate (NP0279112)

MOL for NP0279112 (17-(acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 2-hydroxy-2-methylbutanoate)

3D MOL for NP0279112 (17-(acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 2-hydroxy-2-methylbutanoate)

3D SDF for NP0279112 (17-(acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 2-hydroxy-2-methylbutanoate)

3D-SDF for NP0279112 (17-(acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 2-hydroxy-2-methylbutanoate)

PDB for NP0279112 (17-(acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 2-hydroxy-2-methylbutanoate)

3D PDB for NP0279112 (17-(acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 2-hydroxy-2-methylbutanoate)

SMILES for NP0279112 (17-(acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 2-hydroxy-2-methylbutanoate)

INCHI for NP0279112 (17-(acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 2-hydroxy-2-methylbutanoate)

Structure for NP0279112 (17-(acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 2-hydroxy-2-methylbutanoate)

3D Structure for NP0279112 (17-(acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 2-hydroxy-2-methylbutanoate)