NP-MRD: Showing NP-Card for (1s,3br,5ar,7r,9s,9ar,9bs,11as)-9-(acetyloxy)-1-[(3r,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate (NP0146931)

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Record Information

Version

2.0

Created at

2022-09-02 02:25:53 UTC

Updated at

2022-09-02 02:25:53 UTC

NP-MRD ID

NP0146931

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3br,5ar,7r,9s,9ar,9bs,11as)-9-(acetyloxy)-1-[(3r,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate

Description

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

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022204252D          

 46 51  0  0  1  0            999 V2000
    2.0745   -2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185   -2.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    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
    2.0458   -0.6798    0.0000 C   0  0  1  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
    0.7018   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421   -1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345   -0.7296    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
   -0.3906   -0.2441    0.0000 C   0  0  0  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
    1.8641    0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    0.7255    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  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
    8.2438   -1.8568    0.0000 C   0  0  0  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
    9.2209   -3.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787   -3.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2209   -3.7104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3945   -4.5169    0.0000 O   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
    7.0701   -2.7692    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
    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 29 39  1  0  0  0  0
 28 40  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  6  0  0  0
 23 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 45  1  0  0  0  0
 20 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
    2.1701    0.8919   -3.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415   -0.4316   -2.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239   -1.3769   -3.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5047   -1.8612   -0.6546 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8526   -2.4951   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847   -1.7884    0.5799 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6096    0.6112    1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836    1.2329    1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    0.2604    1.1467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2705   -0.0384    2.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6959    2.3333   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    0.9394   -0.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5066    0.6810   -0.7669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5063    1.7711   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7239    1.6567   -0.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7463    2.4971    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0215    1.1126   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1656    0.0827    0.6786 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  9 10  2  0
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 23 44  1  0
 44 43  1  0
 43 42  1  0
 42 40  1  0
 40 41  1  6
 40 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 44 45  1  0
 45 46  1  1
 45  5  1  0
 16 11  1  0
 45 20  1  0
 25 23  1  0
 39 29  1  0
 25 40  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  6
  6 51  1  0
  6 52  1  0
  7 53  1  1
 12 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  1
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 44 99  1  6
 43 97  1  0
 43 98  1  0
 42 95  1  0
 42 96  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
 28 76  1  1
 27 74  1  0
 27 75  1  0
 26 73  1  0
 29 77  1  6
 30 78  1  0
 30 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  1
 36 87  1  0
 37 88  1  6
 38 89  1  0
 39 90  1  0
 39 91  1  0
 46100  1  0
 46101  1  0
 46102  1  0
M  END


  Mrv1652309022204252D          

 46 51  0  0  1  0            999 V2000
    2.0745   -2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185   -2.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    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
    2.0458   -0.6798    0.0000 C   0  0  1  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
    0.7018   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421   -1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345   -0.7296    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
   -0.3906   -0.2441    0.0000 C   0  0  0  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
    1.8641    0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    0.7255    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  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
    8.2438   -1.8568    0.0000 C   0  0  0  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
    9.2209   -3.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787   -3.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2209   -3.7104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3945   -4.5169    0.0000 O   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
    7.0701   -2.7692    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
    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 29 39  1  0  0  0  0
 28 40  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  6  0  0  0
 23 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 45  1  0  0  0  0
 20 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0146931

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@@H](OC(=O)C2=CC=CC=C2)C(C)(C)[C@H]2CC[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](CC=C34)[C@@H]3COC(C)(C)[C@@H](O)[C@H](O)C3)[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C39H56O7/c1-23(40)45-32-21-31(46-34(43)24-12-10-9-11-13-24)35(2,3)28-16-19-38(7)29-15-14-26(37(29,6)18-17-30(38)39(28,32)8)25-20-27(41)33(42)36(4,5)44-22-25/h9-13,15,25-28,30-33,41-42H,14,16-22H2,1-8H3/t25-,26-,27+,28+,30-,31+,32-,33-,37-,38-,39-/m0/s1

> <INCHI_KEY>
PDPWSBGNSXFOOW-GBSLMFFZSA-N

> <FORMULA>
C39H56O7

> <MOLECULAR_WEIGHT>
636.87

> <EXACT_MASS>
636.402604143

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
73.11763648767476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,5R,7R,10R,14S,15S)-3-(acetyloxy)-14-[(3R,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-11-en-5-yl benzoate

> <ALOGPS_LOGP>
6.84

> <JCHEM_LOGP>
5.970786799666667

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.982207119601448

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.045841628392942

> <JCHEM_PKA_STRONGEST_BASIC>
-3.190159306856782

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
177.30740000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,5R,7R,10R,14S,15S)-3-(acetyloxy)-14-[(3R,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-11-en-5-yl 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       3.872  -5.343   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.388  -5.614   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.912  -7.062   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.381  -4.437   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.858  -2.988   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.342  -2.717   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.819  -1.269   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.303  -0.998   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.310  -2.175   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.833  -3.624   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.206  -1.904   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.199  -3.081   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.715  -2.810   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.238  -1.362   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.245  -0.185   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.729  -0.456   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.811  -0.092   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.480   0.682   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.342   1.354   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.327  -0.363   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.320   0.815   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.836   0.544   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.359  -0.905   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.352   0.273   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.875  -1.176   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.091  -0.231   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.366  -1.095   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.938  -2.574   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.883  -3.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.388  -3.466   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.580  -4.441   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.561  -5.981   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.212  -7.377   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.067  -5.657   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.346  -6.926   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.670  -8.432   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.849  -6.565   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.874  -7.757   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.198  -5.169   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.399  -2.624   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.070  -4.010   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.406  -3.802   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.890  -3.531   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.367  -2.082   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.851  -1.811   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.374  -3.259   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    7   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   45                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   44                                             
CONECT   24   23                                                            
CONECT   25   23   26   40                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   40                                                  
CONECT   29   28   30   39                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   29                                                       
CONECT   40   28   25   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   23   45                                                  
CONECT   45   44    5   20   46                                             
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,3S,5R,7R,10R,14S,15S)-3-(Acetyloxy)-14-[(3R,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-11-en-5-yl benzoic acid	Generator

Chemical Formula

C₃₉H₅₆O₇

Average Mass

636.8700 Da

Monoisotopic Mass

636.40260 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@@H](OC(=O)C2=CC=CC=C2)C(C)(C)[C@H]2CC[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](CC=C34)[C@@H]3COC(C)(C)[C@@H](O)[C@H](O)C3)[C@@]12C

InChI Identifier

InChI=1S/C39H56O7/c1-23(40)45-32-21-31(46-34(43)24-12-10-9-11-13-24)35(2,3)28-16-19-38(7)29-15-14-26(37(29,6)18-17-30(38)39(28,32)8)25-20-27(41)33(42)36(4,5)44-22-25/h9-13,15,25-28,30-33,41-42H,14,16-22H2,1-8H3/t25-,26-,27+,28+,30-,31+,32-,33-,37-,38-,39-/m0/s1

InChI Key

PDPWSBGNSXFOOW-GBSLMFFZSA-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
Melia azedarach	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
24-hydroxysteroid
23-hydroxysteroid
Steroid ester
Hydroxysteroid
Steroid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Oxepane
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
1,2-diol
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.84	ALOGPS
logP	5.97	ChemAxon
logS	-6	ALOGPS

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

162987405

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,5ar,7r,9s,9ar,9bs,11as)-9-(acetyloxy)-1-[(3r,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate (NP0146931)

MOL for NP0146931 ((1s,3br,5ar,7r,9s,9ar,9bs,11as)-9-(acetyloxy)-1-[(3r,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

3D MOL for NP0146931 ((1s,3br,5ar,7r,9s,9ar,9bs,11as)-9-(acetyloxy)-1-[(3r,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

3D SDF for NP0146931 ((1s,3br,5ar,7r,9s,9ar,9bs,11as)-9-(acetyloxy)-1-[(3r,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

3D-SDF for NP0146931 ((1s,3br,5ar,7r,9s,9ar,9bs,11as)-9-(acetyloxy)-1-[(3r,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

PDB for NP0146931 ((1s,3br,5ar,7r,9s,9ar,9bs,11as)-9-(acetyloxy)-1-[(3r,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

3D PDB for NP0146931 ((1s,3br,5ar,7r,9s,9ar,9bs,11as)-9-(acetyloxy)-1-[(3r,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

SMILES for NP0146931 ((1s,3br,5ar,7r,9s,9ar,9bs,11as)-9-(acetyloxy)-1-[(3r,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

INCHI for NP0146931 ((1s,3br,5ar,7r,9s,9ar,9bs,11as)-9-(acetyloxy)-1-[(3r,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

Structure for NP0146931 ((1s,3br,5ar,7r,9s,9ar,9bs,11as)-9-(acetyloxy)-1-[(3r,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

3D Structure for NP0146931 ((1s,3br,5ar,7r,9s,9ar,9bs,11as)-9-(acetyloxy)-1-[(3r,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)