NP-MRD: Showing NP-Card for 11-formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraen-10-yl propanoate (NP0322513)

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Record Information

Version

2.0

Created at

2022-09-12 01:19:28 UTC

Updated at

2022-09-12 01:19:29 UTC

NP-MRD ID

NP0322513

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraen-10-yl propanoate

Description

11-Formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]Hentriaconta-1(17),18(30),19(27),28-tetraen-10-yl propanoate belongs to the class of organic compounds known as 19-oxosteroids. These are steroid derivatives carrying a C=O group at the 19-position of the steroid skeleton. Based on a literature review very few articles have been published on 11-formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]Hentriaconta-1(17),18(30),19(27),28-tetraen-10-yl propanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122203192D          

 49 56  0  0  0  0            999 V2000
   -5.6725    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1723    1.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3087    0.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903    0.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084   -0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1267   -0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4448   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2631   -1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0814   -1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1580   -2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3682   -0.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9446   -2.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8079   -2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -2.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900   -1.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312   -1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -2.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -3.0765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -3.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -3.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848   -3.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -2.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -1.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394   -2.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212   -2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214   -3.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080   -2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -0.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -0.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531    0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -1.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5091    0.2960    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
  9 12  1  0  0  0  0
  8 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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 32  1  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 25 45  1  0  0  0  0
 22 45  1  0  0  0  0
 17 45  1  0  0  0  0
 45 46  1  0  0  0  0
 19 47  1  0  0  0  0
  6 47  1  0  0  0  0
 14 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END

     RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
   -3.3278    4.2898    2.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528    3.8778    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678    2.3965    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480    1.7651    1.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227    1.6959    0.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743    0.2842    0.2915 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.9399   -0.8332    0.1016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2114    0.0256    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7457    0.1221    1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0204    1.3933   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2380   -0.6033   -0.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6319   -0.9172   -1.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3323   -1.3502   -1.4813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9891   -2.6540   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   -2.8272   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -2.0297   -1.4909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9808   -2.5889   -2.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851   -0.5668   -1.3607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3900    0.2392   -2.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584   -0.0497   -2.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737   -1.4633   -2.4318 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9021   -1.4345   -1.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -1.0262   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236   -1.4583   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   -1.0565    1.1555 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626   -0.3940    1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795    0.2305    2.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    0.8512    3.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.8835    2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1220   -0.3514    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2232    1.7949    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0596   -1.2398    1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -2.1751   -1.2803 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2842   -3.5875   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267   -0.2239   -1.1078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7580    0.9093   -2.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5549    4.3315    3.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920    4.2127    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681    4.3463    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839   -0.0165    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1606   -0.4187   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3009   -2.6310    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272   -3.2331   -3.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403   -3.3024   -2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -1.8373   -3.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -0.2049   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    1.3201   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656    0.1769   -3.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 65  1  0
M  END


  Mrv1652309122203192D          

 49 56  0  0  0  0            999 V2000
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   -3.6718   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312   -1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -2.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -3.0765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -3.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -3.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848   -3.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -2.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -1.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394   -2.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212   -2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214   -3.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080   -2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -0.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -0.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531    0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -1.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5091    0.2960    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
  9 12  1  0  0  0  0
  8 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
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 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 31 32  2  0  0  0  0
 24 32  1  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 36 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 25 45  1  0  0  0  0
 22 45  1  0  0  0  0
 17 45  1  0  0  0  0
 45 46  1  0  0  0  0
 19 47  1  0  0  0  0
  6 47  1  0  0  0  0
 14 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0322513

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC1CC(OC2CCC3(C)C(CCC4CC5=C(NC6=CC=C7C(=O)C8C(CC7=C56)C(C)(C)OC8(C)C)C34C)C12C=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C41H55NO7/c1-10-31(44)48-30-19-29(36(2,3)46)47-28-15-16-39(8)27(41(28,30)20-43)14-11-21-17-24-32-23-18-25-33(38(6,7)49-37(25,4)5)34(45)22(23)12-13-26(32)42-35(24)40(21,39)9/h12-13,20-21,25,27-30,33,42,46H,10-11,14-19H2,1-9H3

> <INCHI_KEY>
PUDUYGKIVHTRTL-UHFFFAOYSA-N

> <FORMULA>
C41H55NO7

> <MOLECULAR_WEIGHT>
673.891

> <EXACT_MASS>
673.397853115

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
78.47084899515315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{19,27}.0^{21,25}]hentriaconta-1(17),18,27,29-tetraen-10-yl propanoate

> <JCHEM_LOGP>
5.561449812666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.710045985631009

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.094244445135224

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0956249793780124

> <JCHEM_POLAR_SURFACE_AREA>
114.92000000000002

> <JCHEM_REFRACTIVITY>
186.69090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11-formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{19,27}.0^{21,25}]hentriaconta-1(17),18,27,29-tetraen-10-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.589   4.108   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.655   2.883   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.249   1.462   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -11.776   1.266   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -9.315   0.238   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -9.909  -1.183   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.436  -1.379   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.030  -2.800   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.558  -2.996   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.085  -3.193   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.362  -4.524   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -13.754  -1.469   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0     -11.097  -4.025   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -9.569  -3.829   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.636  -5.054   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.108  -4.857   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.514  -3.436   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.581  -4.661   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.448  -2.212   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.854  -0.791   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.327  -0.595   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.393  -1.819   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.858  -1.945   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.503  -3.444   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.819  -4.244   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -3.464  -5.743   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.929  -5.868   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.996  -7.093   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.532  -6.897   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.126  -5.476   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.192  -4.251   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.336  -4.448   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.786  -2.830   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.313  -2.634   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.247  -3.859   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.653  -5.280   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.587  -6.505   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.700  -3.350   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.055  -4.848   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.228  -3.153   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.665  -1.810   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.189  -1.368   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.459   0.148   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.032  -0.352   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.987  -3.240   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.951  -4.780   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.975  -2.408   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.382  -0.987   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.417   0.553   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   47                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15   47                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   45                                             
CONECT   18   17                                                            
CONECT   19   17   20   47                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   45                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   45                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   24   27                                                  
CONECT   33   31   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   30   37                                                  
CONECT   37   36                                                            
CONECT   38   35   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42                                                       
CONECT   42   41   34   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   25   22   17   46                                             
CONECT   46   45                                                            
CONECT   47   19    6   14   48                                             
CONECT   48   47   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  112    0
END

View in JSmol

Synonyms

Value	Source
11-Formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0,.0,.0,.0,.0,.0,]hentriaconta-1(17),18(30),19(27),28-tetraen-10-yl propanoic acid	Generator

Chemical Formula

C₄₁H₅₅NO₇

Average Mass

673.8910 Da

Monoisotopic Mass

673.39785 Da

IUPAC Name

11-formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{19,27}.0^{21,25}]hentriaconta-1(17),18,27,29-tetraen-10-yl propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1CC(OC2CCC3(C)C(CCC4CC5=C(NC6=CC=C7C(=O)C8C(CC7=C56)C(C)(C)OC8(C)C)C34C)C12C=O)C(C)(C)O

InChI Identifier

InChI=1S/C41H55NO7/c1-10-31(44)48-30-19-29(36(2,3)46)47-28-15-16-39(8)27(41(28,30)20-43)14-11-21-17-24-32-23-18-25-33(38(6,7)49-37(25,4)5)34(45)22(23)12-13-26(32)42-35(24)40(21,39)9/h12-13,20-21,25,27-30,33,42,46H,10-11,14-19H2,1-9H3

InChI Key

PUDUYGKIVHTRTL-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 19-oxosteroids. These are steroid derivatives carrying a C=O group at the 19-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

19-oxosteroids

Alternative Parents

Substituents

19-oxosteroid
Naphthopyran
Naphthofuran
3-alkylindole
Tetralin
Naphthalene
Indole or derivatives
Indole
Aryl alkyl ketone
Aryl ketone
Benzenoid
Pyran
Oxane
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Pyrrole
Ketone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aldehyde
Alcohol
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	5.56	ChemAxon
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	114.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	186.69 m³·mol⁻¹	ChemAxon
Polarizability	78.47 Å³	ChemAxon
Number of Rings	8	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

163063798

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraen-10-yl propanoate (NP0322513)

MOL for NP0322513 (11-formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraen-10-yl propanoate)

3D MOL for NP0322513 (11-formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraen-10-yl propanoate)

3D SDF for NP0322513 (11-formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraen-10-yl propanoate)

3D-SDF for NP0322513 (11-formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraen-10-yl propanoate)

PDB for NP0322513 (11-formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraen-10-yl propanoate)

3D PDB for NP0322513 (11-formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraen-10-yl propanoate)

SMILES for NP0322513 (11-formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraen-10-yl propanoate)

INCHI for NP0322513 (11-formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraen-10-yl propanoate)

Structure for NP0322513 (11-formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraen-10-yl propanoate)

3D Structure for NP0322513 (11-formyl-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraen-10-yl propanoate)