NP-MRD: Showing NP-Card for (2e,5s,6s)-6-[(1r,3s,3ar,4r,5as,7r,9as,11ar)-3,7-bis(acetyloxy)-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-methylhept-2-enoic acid (NP0259739)

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Record Information

Version

2.0

Created at

2022-09-08 01:42:39 UTC

Updated at

2022-09-08 01:42:39 UTC

NP-MRD ID

NP0259739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,5s,6s)-6-[(1r,3s,3ar,4r,5as,7r,9as,11ar)-3,7-bis(acetyloxy)-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-methylhept-2-enoic acid

Description

(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5R,7S,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (2E,5S,6S)-5-(acetyloxy)-6-[(2S,5R,7S,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082203422D          

 46 49  0  0  1  0            999 V2000
    1.5884   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -0.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  2  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  2  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
    3.7119   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    0.3328    0.0000 C   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
    5.3399    1.2325    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    0.3114    0.0000 O   0  0  0  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  1  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
    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  1  0  0  0  0  0  0  0  0  0
    0.1230   -0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052   -0.0495    0.0000 O   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  2  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
   -1.6810    2.6155    0.0000 C   0  0  2  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
   -2.6136    0.3229    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
   -4.2481    0.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4436    1.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    3.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    3.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    3.8053    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
  3  2  1  1  0  0  0
  3  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 31 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 28 43  1  0  0  0  0
 20 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 18 46  1  0  0  0  0
M  END

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
   -2.8940   -3.7274   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763   -2.3552   -0.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572   -1.7772    0.1706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0970   -1.0285    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348    0.4119    0.7874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7087    0.7506    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5905   -0.3768    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1946    1.0725    2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0477    1.9622   -0.0651 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8957   -2.1272    0.9597 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0690   -3.6750    2.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048   -4.9703    3.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -2.8117    3.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567   -2.3312    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -1.0085   -0.2503 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9273   -0.5077    0.2484 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0281   -0.2652    1.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    0.7018   -0.4112 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.8520   -0.0909    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9966    0.0971   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3370    1.4467   -1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086   -1.0255   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  2  0
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 11 13  2  0
 19  3  1  0
 43 20  1  0
 16  5  1  0
 46 18  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  1
  4 51  1  0
  4 52  1  0
  5 53  1  1
  7 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  1
 14 64  1  0
 14 65  1  0
 15 66  1  0
 15 67  1  0
 17 68  1  0
 17 69  1  0
 17 70  1  0
 21 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  1
 27 78  1  0
 27 79  1  0
 28 80  1  6
 29 81  1  1
 30 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  6
 32 86  1  0
 32 87  1  0
 33 88  1  0
 35 89  1  0
 35 90  1  0
 35 91  1  0
 38 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 44 96  1  0
 44 97  1  0
 44 98  1  0
 45 99  1  0
 45100  1  0
 46101  1  0
 46102  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
 12 61  1  0
 12 62  1  0
 12 63  1  0
M  END


  Mrv1652309082203422D          

 46 49  0  0  1  0            999 V2000
    1.5884   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -0.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  2  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  2  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
    3.7119   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    0.3328    0.0000 C   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
    5.3399    1.2325    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    0.3114    0.0000 O   0  0  0  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  1  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
    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  1  0  0  0  0  0  0  0  0  0
    0.1230   -0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052   -0.0495    0.0000 O   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  2  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
   -1.6810    2.6155    0.0000 C   0  0  2  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
   -2.6136    0.3229    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
   -4.2481    0.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4436    1.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    3.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    3.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    3.8053    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
  3  2  1  1  0  0  0
  3  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 31 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 28 43  1  0  0  0  0
 20 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 18 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259739

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@@H]2C(C)(C)[C@@H](CC[C@]2(C)C2=C1[C@]1(C)[C@H](C[C@H]([C@H](C)[C@H](C\C=C(/C)C(O)=O)OC(C)=O)[C@@]1(C)CC2)OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H56O9/c1-20(33(41)42)12-13-27(44-22(3)38)21(2)26-18-31(46-24(5)40)37(10)32-25(14-17-36(26,37)9)35(8)16-15-30(45-23(4)39)34(6,7)29(35)19-28(32)43-11/h12,21,26-31H,13-19H2,1-11H3,(H,41,42)/b20-12+/t21-,26+,27-,28+,29+,30+,31-,35+,36+,37-/m0/s1

> <INCHI_KEY>
GXKWNYCHKLAQPO-HPVVNCKISA-N

> <FORMULA>
C37H56O9

> <MOLECULAR_WEIGHT>
644.846

> <EXACT_MASS>
644.392433383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
71.68845517447012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5R,7S,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_LOGP>
5.094480923666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.41620371210062

> <JCHEM_PKA_STRONGEST_BASIC>
-4.150406642073968

> <JCHEM_POLAR_SURFACE_AREA>
125.43

> <JCHEM_REFRACTIVITY>
173.09110000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5R,7S,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       2.965  -1.866   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.442  -0.418   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.929  -0.051   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.791   0.621   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.491   0.852   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.498  -0.325   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.007   0.581   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.230  -0.006   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.078  -0.819   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.028  -2.358   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.436  -0.092   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.612   5.093   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  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.718   3.456   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.244   3.245   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.824   1.819   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.879   0.603   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.350   1.608   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.930   0.182   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -8.295   2.824   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.083   6.098   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.609   5.887   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.189   4.461   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.554   7.103   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    5   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19   46                                                  
CONECT   19   18    3   20                                                  
CONECT   20   19   21   22   43                                             
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29   43                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   31   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   28   20   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   18                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Value	Source
(2E,5S,6S)-5-(Acetyloxy)-6-[(2S,5R,7S,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₇H₅₆O₉

Average Mass

644.8460 Da

Monoisotopic Mass

644.39243 Da

IUPAC Name

(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5R,7S,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

Traditional Name

(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5R,7S,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@@H]2C(C)(C)[C@@H](CC[C@]2(C)C2=C1[C@]1(C)[C@H](C[C@H]([C@H](C)[C@H](C\C=C(/C)C(O)=O)OC(C)=O)[C@@]1(C)CC2)OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C37H56O9/c1-20(33(41)42)12-13-27(44-22(3)38)21(2)26-18-31(46-24(5)40)37(10)32-25(14-17-36(26,37)9)35(8)16-15-30(45-23(4)39)34(6,7)29(35)19-28(32)43-11/h12,21,26-31H,13-19H2,1-11H3,(H,41,42)/b20-12+/t21-,26+,27-,28+,29+,30+,31-,35+,36+,37-/m0/s1

InChI Key

GXKWNYCHKLAQPO-HPVVNCKISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 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
Steroid acid
14-alpha-methylsteroid
Steroid
Tetracarboxylic acid or derivatives
Carboxylic acid ester
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	5.09	ChemAxon
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.43 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	173.09 m³·mol⁻¹	ChemAxon
Polarizability	71.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162863890

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,5s,6s)-6-[(1r,3s,3ar,4r,5as,7r,9as,11ar)-3,7-bis(acetyloxy)-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-methylhept-2-enoic acid (NP0259739)

MOL for NP0259739 ((2e,5s,6s)-6-[(1r,3s,3ar,4r,5as,7r,9as,11ar)-3,7-bis(acetyloxy)-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-methylhept-2-enoic acid)

3D MOL for NP0259739 ((2e,5s,6s)-6-[(1r,3s,3ar,4r,5as,7r,9as,11ar)-3,7-bis(acetyloxy)-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-methylhept-2-enoic acid)

3D SDF for NP0259739 ((2e,5s,6s)-6-[(1r,3s,3ar,4r,5as,7r,9as,11ar)-3,7-bis(acetyloxy)-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-methylhept-2-enoic acid)

3D-SDF for NP0259739 ((2e,5s,6s)-6-[(1r,3s,3ar,4r,5as,7r,9as,11ar)-3,7-bis(acetyloxy)-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-methylhept-2-enoic acid)

PDB for NP0259739 ((2e,5s,6s)-6-[(1r,3s,3ar,4r,5as,7r,9as,11ar)-3,7-bis(acetyloxy)-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-methylhept-2-enoic acid)

3D PDB for NP0259739 ((2e,5s,6s)-6-[(1r,3s,3ar,4r,5as,7r,9as,11ar)-3,7-bis(acetyloxy)-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-methylhept-2-enoic acid)

SMILES for NP0259739 ((2e,5s,6s)-6-[(1r,3s,3ar,4r,5as,7r,9as,11ar)-3,7-bis(acetyloxy)-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-methylhept-2-enoic acid)

INCHI for NP0259739 ((2e,5s,6s)-6-[(1r,3s,3ar,4r,5as,7r,9as,11ar)-3,7-bis(acetyloxy)-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-methylhept-2-enoic acid)

Structure for NP0259739 ((2e,5s,6s)-6-[(1r,3s,3ar,4r,5as,7r,9as,11ar)-3,7-bis(acetyloxy)-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-methylhept-2-enoic acid)

3D Structure for NP0259739 ((2e,5s,6s)-6-[(1r,3s,3ar,4r,5as,7r,9as,11ar)-3,7-bis(acetyloxy)-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-methylhept-2-enoic acid)