NP-MRD: Showing NP-Card for (1s,3br,4r,5ar,7s,9as,9br,11as)-4-hydroxy-1-[(1s,2s,4s,5s)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 2-(methylamino)benzoate (NP0149769)

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Record Information

Version

1.0

Created at

2022-09-02 05:42:25 UTC

Updated at

2022-09-02 05:42:25 UTC

NP-MRD ID

NP0149769

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3br,4r,5ar,7s,9as,9br,11as)-4-hydroxy-1-[(1s,2s,4s,5s)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 2-(methylamino)benzoate

Description

(1R,2S,5S,7R,9R,10R,14S,15S)-9-hydroxy-14-[(1S,2S,4S,5S)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]Octan-4-yl]-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-11-en-5-yl 2-(methylamino)benzoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,3br,4r,5ar,7s,9as,9br,11as)-4-hydroxy-1-[(1s,2s,4s,5s)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 2-(methylamino)benzoate is found in Feroniella lucida. Based on a literature review very few articles have been published on (1R,2S,5S,7R,9R,10R,14S,15S)-9-hydroxy-14-[(1S,2S,4S,5S)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]Octan-4-yl]-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-11-en-5-yl 2-(methylamino)benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022207422D          

 45 51  0  0  1  0            999 V2000
   -0.6421   -1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -1.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027   -0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512    1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9503   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.1943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9215    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    0.2912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2655    0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.4847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5458    0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -1.3791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4373   -2.0304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0701   -2.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4189   -3.5169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8965   -4.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2209   -3.7104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4640   -2.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2438   -1.8568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8824   -2.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8722   -3.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971   -3.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3638   -3.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4662   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    0.5044    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  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  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 33 32  1  1  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 26 38  1  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  6  0  0  0
 15 42  1  0  0  0  0
 21 42  1  0  0  0  0
 17 43  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END

     RDKit          3D

100106  0  0  0  0  0  0  0  0999 V2000
    7.5153    1.9656    1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0617    0.7383    1.2282 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0424   -0.1821    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907    0.1330    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3874   -0.7066    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0490   -1.8705   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387   -2.1614   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6836   -1.3283    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3188   -1.7008   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4335    1.8859   -1.1659 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3871    1.5850    0.0487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1283    2.6947    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679    1.6481   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    2.7083   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0320    2.3169   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    1.1635    0.3406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3179    0.5226    0.4803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4785   -0.6410    1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8741   -1.2527    1.1633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8639   -2.4859    1.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1231   -1.5700   -0.2748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0833   -1.1079   -1.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0961    0.2538   -0.7828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4723    0.5960   -0.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1945   -0.5660   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5015   -0.8066   -2.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7678   -0.2440   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9612   -0.1171    1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051    0.2063    0.5110 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2132   -0.5289   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0482   -3.0000    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2054    0.3385    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    0.7177    2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    1.8490    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -1.2497   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
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 38 26  1  0
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 19 20  1  0
 19 18  1  0
 18 17  1  0
 17 43  1  0
 43 44  1  0
 43 45  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
  8  3  1  0
 43 12  1  0
 33 27  1  0
 17 15  1  0
 35 31  1  0
 21 42  1  0
 23 38  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  4 50  1  0
  5 51  1  0
  6 52  1  0
  7 53  1  0
 12 54  1  6
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 16 59  1  0
 16 60  1  0
 16 61  1  0
 42 94  1  6
 41 92  1  0
 41 93  1  0
 40 90  1  0
 40 91  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 26 73  1  1
 25 71  1  0
 25 72  1  0
 24 70  1  0
 22 67  1  0
 22 68  1  0
 22 69  1  0
 19 65  1  1
 20 66  1  0
 18 63  1  0
 18 64  1  0
 17 62  1  6
 44 95  1  0
 44 96  1  0
 44 97  1  0
 45 98  1  0
 45 99  1  0
 45100  1  0
 27 74  1  1
 28 75  1  0
 28 76  1  0
 29 77  1  1
 30 78  1  0
 31 79  1  1
 33 80  1  6
 36 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
M  END


  Mrv1652309022207422D          

 45 51  0  0  1  0            999 V2000
   -0.6421   -1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -1.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027   -0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512    1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9503   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.1943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9215    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    0.2912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2655    0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.4847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5458    0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -1.3791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4373   -2.0304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0701   -2.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4189   -3.5169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8965   -4.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2209   -3.7104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4640   -2.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2438   -1.8568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8824   -2.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8722   -3.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971   -3.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3638   -3.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4662   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    0.5044    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  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  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 33 32  1  1  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 26 38  1  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  6  0  0  0
 15 42  1  0  0  0  0
 21 42  1  0  0  0  0
 17 43  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0149769

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC1=CC=CC=C1C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4[C@]3(C)[C@H](O)C[C@H]2C1(C)C)[C@@H]1C[C@H](O)[C@@H]2O[C@H]1OC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H55NO6/c1-34(2)28-20-29(41)38(7)26-14-13-23(22-19-25(40)31-35(3,4)45-33(22)44-31)36(26,5)17-15-27(38)37(28,6)18-16-30(34)43-32(42)21-11-9-10-12-24(21)39-8/h9-12,14,22-23,25,27-31,33,39-41H,13,15-20H2,1-8H3/t22-,23-,25-,27+,28-,29+,30-,31-,33-,36-,37+,38-/m0/s1

> <INCHI_KEY>
BRFQVMOVBFUJOV-JNCTYUJGSA-N

> <FORMULA>
C38H55NO6

> <MOLECULAR_WEIGHT>
621.859

> <EXACT_MASS>
621.402938495

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
72.49556855853278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,7R,9R,10R,14S,15S)-9-hydroxy-14-[(1S,2S,4S,5S)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-11-en-5-yl 2-(methylamino)benzoate

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
6.408362420333332

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.577846475318154

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.084550135405543

> <JCHEM_PKA_STRONGEST_BASIC>
2.1335288783935313

> <JCHEM_POLAR_SURFACE_AREA>
97.25000000000001

> <JCHEM_REFRACTIVITY>
175.96830000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7R,9R,10R,14S,15S)-9-hydroxy-14-[(1S,2S,4S,5S)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-11-en-5-yl 2-(methylamino)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.199  -3.081   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.206  -1.904   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.729  -0.456   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.245  -0.185   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.768   1.264   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.776   2.441   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.260   2.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.264   0.722   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.780   0.451   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.772   1.628   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.303  -0.998   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.819  -1.269   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.342  -2.717   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.858  -2.988   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.851  -1.811   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.374  -3.259   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.327  -0.363   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.320   0.815   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.836   0.544   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.829   1.721   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.359  -0.905   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.352   0.273   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.875  -1.176   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.091  -0.231   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.366  -1.095   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.938  -2.574   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.883  -3.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.198  -5.169   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.849  -6.565   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.874  -7.757   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.346  -6.926   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      15.800  -5.201   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      15.388  -3.466   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.580  -4.441   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      16.561  -5.981   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.101  -5.965   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.479  -7.218   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.399  -2.624   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.070  -4.010   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.406  -3.802   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.890  -3.531   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.367  -2.082   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.811  -0.092   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.029   1.433   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.670   0.942   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   43                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   42                                             
CONECT   16   15                                                            
CONECT   17   15   18   43                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   42                                             
CONECT   22   21                                                            
CONECT   23   21   24   38                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   38                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   27   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   31   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   26   23   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   15   21                                                  
CONECT   43   17   12   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,5S,7R,9R,10R,14S,15S)-9-Hydroxy-14-[(1S,2S,4S,5S)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-11-en-5-yl 2-(methylamino)benzoic acid	Generator

Chemical Formula

C₃₈H₅₅NO₆

Average Mass

621.8590 Da

Monoisotopic Mass

621.40294 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CNC1=CC=CC=C1C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4[C@]3(C)[C@H](O)C[C@H]2C1(C)C)[C@@H]1C[C@H](O)[C@@H]2O[C@H]1OC2(C)C

InChI Identifier

InChI=1S/C38H55NO6/c1-34(2)28-20-29(41)38(7)26-14-13-23(22-19-25(40)31-35(3,4)45-33(22)44-31)36(26,5)17-15-27(38)37(28,6)18-16-30(34)43-32(42)21-11-9-10-12-24(21)39-8/h9-12,14,22-23,25,27-31,33,39-41H,13,15-20H2,1-8H3/t22-,23-,25-,27+,28-,29+,30-,31-,33-,36-,37+,38-/m0/s1

InChI Key

BRFQVMOVBFUJOV-JNCTYUJGSA-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

Species Name	Source	Reference
Feroniella lucida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
23-hydroxysteroid
Hydroxysteroid
7-hydroxysteroid
Steroid
Aminobenzoic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Phenylalkylamine
Aniline or substituted anilines
Oxepane
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Oxane
Benzenoid
Vinylogous amide
Meta-dioxolane
Cyclic alcohol
Secondary alcohol
Amino acid or derivatives
Carboxylic acid ester
Secondary amine
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organic oxide
Amine
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic nitrogen 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

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

163190139

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3br,4r,5ar,7s,9as,9br,11as)-4-hydroxy-1-[(1s,2s,4s,5s)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 2-(methylamino)benzoate (NP0149769)

MOL for NP0149769 ((1s,3br,4r,5ar,7s,9as,9br,11as)-4-hydroxy-1-[(1s,2s,4s,5s)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 2-(methylamino)benzoate)

3D MOL for NP0149769 ((1s,3br,4r,5ar,7s,9as,9br,11as)-4-hydroxy-1-[(1s,2s,4s,5s)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 2-(methylamino)benzoate)

3D SDF for NP0149769 ((1s,3br,4r,5ar,7s,9as,9br,11as)-4-hydroxy-1-[(1s,2s,4s,5s)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 2-(methylamino)benzoate)

3D-SDF for NP0149769 ((1s,3br,4r,5ar,7s,9as,9br,11as)-4-hydroxy-1-[(1s,2s,4s,5s)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 2-(methylamino)benzoate)

PDB for NP0149769 ((1s,3br,4r,5ar,7s,9as,9br,11as)-4-hydroxy-1-[(1s,2s,4s,5s)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 2-(methylamino)benzoate)

3D PDB for NP0149769 ((1s,3br,4r,5ar,7s,9as,9br,11as)-4-hydroxy-1-[(1s,2s,4s,5s)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 2-(methylamino)benzoate)

SMILES for NP0149769 ((1s,3br,4r,5ar,7s,9as,9br,11as)-4-hydroxy-1-[(1s,2s,4s,5s)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 2-(methylamino)benzoate)

INCHI for NP0149769 ((1s,3br,4r,5ar,7s,9as,9br,11as)-4-hydroxy-1-[(1s,2s,4s,5s)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 2-(methylamino)benzoate)

Structure for NP0149769 ((1s,3br,4r,5ar,7s,9as,9br,11as)-4-hydroxy-1-[(1s,2s,4s,5s)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 2-(methylamino)benzoate)

3D Structure for NP0149769 ((1s,3br,4r,5ar,7s,9as,9br,11as)-4-hydroxy-1-[(1s,2s,4s,5s)-2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl 2-(methylamino)benzoate)