NP-MRD: Showing NP-Card for (1r,3ar,5ar,7r,9as,11ar)-3a,6,6,9a,11a-pentamethyl-1-[(2r)-6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl acetate (NP0293108)

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Record Information

Version

1.0

Created at

2022-09-10 00:56:59 UTC

Updated at

2022-09-10 00:56:59 UTC

NP-MRD ID

NP0293108

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3ar,5ar,7r,9as,11ar)-3a,6,6,9a,11a-pentamethyl-1-[(2r)-6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl acetate

Description

(2S,5R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,3ar,5ar,7r,9as,11ar)-3a,6,6,9a,11a-pentamethyl-1-[(2r)-6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl acetate is found in Ganoderma tsugae. Based on a literature review very few articles have been published on (2S,5R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102202572D          

 44 48  0  0  1  0            999 V2000
    6.4323    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    4.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    4.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    5.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    6.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265    6.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844    7.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    5.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    5.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    5.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    4.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    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  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 22 41  1  0  0  0  0
 18 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 10 44  1  0  0  0  0
M  END

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
    9.3540    1.4639    2.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2535    1.7395    1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3606    2.6061    0.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705    1.0600    1.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556    1.2593    0.8933 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8147    1.7084    1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    0.8302    1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    0.5768    0.2266 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1540    1.9230   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -0.1465   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135   -0.7714   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920   -0.9432   -2.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5002   -1.3316   -1.4445 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4831   -2.8394   -1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022   -0.8888   -2.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750   -1.2052   -2.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7178   -1.9289    1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803   -3.1407    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5106   -4.2479    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9693   -5.4354    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4200   -4.3010    2.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438   -0.1603   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    0.9869   -0.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082    2.0209   -0.6926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6670    3.0427   -1.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180    3.8757   -1.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1507    4.7677   -0.8291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3270    5.3582   -1.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0490   -0.0916    1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0073    1.4291    3.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8749    0.5033    2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 29  1  0
 27 26  2  3
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 31 32  1  0
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  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 15  1  0
 15 16  1  0
 15 17  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 39 32  1  0
 41 22  1  0
 14  8  1  0
 41 18  1  0
 12 11  1  0
 28 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 29 86  1  0
 26 80  1  0
 25 78  1  0
 25 79  1  0
 24 76  1  0
 24 77  1  0
 23 75  1  6
 30 87  1  0
 30 88  1  0
 32 89  1  6
 34 90  1  0
 34 91  1  0
 35 92  1  1
 36 93  1  0
 37 94  1  1
 38 95  1  0
 39 96  1  1
 40 97  1  0
 22 74  1  6
 21 72  1  0
 21 73  1  0
 20 70  1  0
 20 71  1  0
 19 67  1  0
 19 68  1  0
 19 69  1  0
 44103  1  0
 44104  1  0
 43101  1  0
 43102  1  0
 42 98  1  0
 42 99  1  0
 42100  1  0
  9 53  1  0
  9 54  1  0
  9 55  1  0
  7 51  1  0
  7 52  1  0
  6 49  1  0
  6 50  1  0
  5 48  1  6
  1 45  1  0
  1 46  1  0
  1 47  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 17 66  1  0
 14 60  1  1
 13 58  1  0
 13 59  1  0
 12 56  1  0
 12 57  1  0
M  END


  Mrv1652309102202572D          

 44 48  0  0  1  0            999 V2000
    6.4323    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    4.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    4.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    5.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    6.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265    6.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844    7.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    5.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    5.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    5.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    4.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    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  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 22 41  1  0  0  0  0
 18 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 10 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293108

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@@H](COC1OCC(O)C(O)C1O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C37H60O7/c1-22(2)10-9-11-24(20-42-33-32(41)31(40)28(39)21-43-33)25-14-18-37(8)27-12-13-29-34(4,5)30(44-23(3)38)16-17-35(29,6)26(27)15-19-36(25,37)7/h10,24-25,28-33,39-41H,9,11-21H2,1-8H3/t24-,25+,28?,29-,30+,31?,32?,33?,35+,36+,37-/m0/s1

> <INCHI_KEY>
SBGVGAGMQOZWRL-LHNCDOQRSA-N

> <FORMULA>
C37H60O7

> <MOLECULAR_WEIGHT>
616.88

> <EXACT_MASS>
616.433904272

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
72.21867817062468

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate

> <JCHEM_LOGP>
5.6485723409999995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.403366132335847

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.246724482896779

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580385093407

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
171.9987

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      12.007   0.581   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.491   0.852   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.498  -0.325   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.718   3.456   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.244   3.245   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.824   1.819   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.350   1.608   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.879   0.603   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.977   7.735   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.397   9.162   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.342  10.377   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.762  11.804   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.236  12.015   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.344  13.441   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.709  10.799   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.235  11.009   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.129   9.372   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.074   8.156   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.381   4.833   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   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   14                                             
CONECT    9    8                                                            
CONECT   10    8   11   44                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14    5   16   17                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   11   19   20   41                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   41                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   23   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32   40                                                  
CONECT   40   39                                                            
CONECT   41   22   18   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   10                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
(2S,5R,7R,11R,14R,15R)-2,6,6,11,15-Pentamethyl-14-[(2R)-6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl]tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl acetic acid	Generator

Chemical Formula

C₃₇H₆₀O₇

Average Mass

616.8800 Da

Monoisotopic Mass

616.43390 Da

IUPAC Name

(2S,5R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate

Traditional Name

(2S,5R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@@H](COC1OCC(O)C(O)C1O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]1CC3

InChI Identifier

InChI=1S/C37H60O7/c1-22(2)10-9-11-24(20-42-33-32(41)31(40)28(39)21-43-33)25-14-18-37(8)27-12-13-29-34(4,5)30(44-23(3)38)16-17-35(29,6)26(27)15-19-36(25,37)7/h10,24-25,28-33,39-41H,9,11-21H2,1-8H3/t24-,25+,28?,29-,30+,31?,32?,33?,35+,36+,37-/m0/s1

InChI Key

SBGVGAGMQOZWRL-LHNCDOQRSA-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
Ganoderma tsugae	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
Bile acid, alcohol, or derivatives
Steroid ester
14-alpha-methylsteroid
Steroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.65	ChemAxon
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	172 m³·mol⁻¹	ChemAxon
Polarizability	72.22 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443779

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583164

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3ar,5ar,7r,9as,11ar)-3a,6,6,9a,11a-pentamethyl-1-[(2r)-6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl acetate (NP0293108)

MOL for NP0293108 ((1r,3ar,5ar,7r,9as,11ar)-3a,6,6,9a,11a-pentamethyl-1-[(2r)-6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

3D MOL for NP0293108 ((1r,3ar,5ar,7r,9as,11ar)-3a,6,6,9a,11a-pentamethyl-1-[(2r)-6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

3D SDF for NP0293108 ((1r,3ar,5ar,7r,9as,11ar)-3a,6,6,9a,11a-pentamethyl-1-[(2r)-6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

3D-SDF for NP0293108 ((1r,3ar,5ar,7r,9as,11ar)-3a,6,6,9a,11a-pentamethyl-1-[(2r)-6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

PDB for NP0293108 ((1r,3ar,5ar,7r,9as,11ar)-3a,6,6,9a,11a-pentamethyl-1-[(2r)-6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

3D PDB for NP0293108 ((1r,3ar,5ar,7r,9as,11ar)-3a,6,6,9a,11a-pentamethyl-1-[(2r)-6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

SMILES for NP0293108 ((1r,3ar,5ar,7r,9as,11ar)-3a,6,6,9a,11a-pentamethyl-1-[(2r)-6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

INCHI for NP0293108 ((1r,3ar,5ar,7r,9as,11ar)-3a,6,6,9a,11a-pentamethyl-1-[(2r)-6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

Structure for NP0293108 ((1r,3ar,5ar,7r,9as,11ar)-3a,6,6,9a,11a-pentamethyl-1-[(2r)-6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)

3D Structure for NP0293108 ((1r,3ar,5ar,7r,9as,11ar)-3a,6,6,9a,11a-pentamethyl-1-[(2r)-6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl]-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl acetate)