NP-MRD: Showing NP-Card for methyl (1s,4r,5r,9r,10r,12r,16r,17s,22s,24r,26r,28s)-26-isopropyl-28-methoxy-5,9,13,17,19,19-hexamethyl-23,29-dioxooctacyclo[14.11.2.0¹,¹⁰.0⁴,⁹.0¹²,²⁴.0¹⁶,²⁴.0¹⁷,²².0²⁶,²⁸]nonacos-13-ene-5-carboxylate (NP0246735)

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Record Information

Version

2.0

Created at

2022-09-07 08:17:53 UTC

Updated at

2022-09-07 08:17:53 UTC

NP-MRD ID

NP0246735

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1s,4r,5r,9r,10r,12r,16r,17s,22s,24r,26r,28s)-26-isopropyl-28-methoxy-5,9,13,17,19,19-hexamethyl-23,29-dioxooctacyclo[14.11.2.0¹,¹⁰.0⁴,⁹.0¹²,²⁴.0¹⁶,²⁴.0¹⁷,²².0²⁶,²⁸]nonacos-13-ene-5-carboxylate

Description

Taiwaniadduct J belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl (1s,4r,5r,9r,10r,12r,16r,17s,22s,24r,26r,28s)-26-isopropyl-28-methoxy-5,9,13,17,19,19-hexamethyl-23,29-dioxooctacyclo[14.11.2.0¹,¹⁰.0⁴,⁹.0¹²,²⁴.0¹⁶,²⁴.0¹⁷,²².0²⁶,²⁸]nonacos-13-ene-5-carboxylate is found in Taiwania cryptomerioides. Based on a literature review very few articles have been published on Taiwaniadduct J.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072210172D          

 46 53  0  0  1  0            999 V2000
   10.8376   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3951    0.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5431   -0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5354    0.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7973   -0.5685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6330    0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4105   -1.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2390   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544   -2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8413   -1.6305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7862   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006   -2.0433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2646   -2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0453   -2.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0927   -1.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177   -2.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7004   -0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976   -1.3720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0101   -1.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455   -0.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278   -1.5176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4037   -0.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787    0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -1.4386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6182   -0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752   -0.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0127   -0.8235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4887   -2.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038   -2.6722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8058   -3.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6241   -4.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346   -4.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281   -2.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3742   -2.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5228   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -1.2821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9049   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482   -1.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168   -1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -2.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -2.0387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6606   -2.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  1  0  0  0
  5 28  1  0  0  0  0
 10 28  1  0  0  0  0
 25 29  1  1  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 35 34  1  6  0  0  0
 14 35  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 36  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 45  1  0  0  0  0
 19 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END

     RDKit          2D

106113  0  0  0  0  0  0  0  0999 V2000
   -3.1736    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    2.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712    1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9825    3.0398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6905    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1530   -2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8107    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
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 23 24  1  0
 22 30  1  0
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 26 27  1  0
 27 28  1  0
 30 34  1  0
 34 35  1  0
 35 36  1  6
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  1
 30 31  1  1
 31 32  1  0
 31 33  1  0
 28  5  1  0
 45 38  1  0
 28 10  1  0
 25 12  1  0
 35 14  1  0
 35 19  1  0
 45 19  1  0
 25 22  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  6 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 11 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  1
 13 63  1  0
 13 64  1  0
 14 65  1  6
 16 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 29 80  1  0
 29 81  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  1
 34 89  1  0
 34 90  1  0
 38 91  1  6
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
 43 99  1  0
 43100  1  0
 43101  1  0
 44102  1  0
 44103  1  0
 46104  1  0
 46105  1  0
 46106  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 33 88  1  0
M  END


  Mrv1652309072210172D          

 46 53  0  0  1  0            999 V2000
   10.8376   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3951    0.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5431   -0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5354    0.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7973   -0.5685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6330    0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4105   -1.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2390   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544   -2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8413   -1.6305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7862   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006   -2.0433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2646   -2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0453   -2.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0927   -1.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177   -2.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7004   -0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976   -1.3720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0101   -1.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455   -0.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278   -1.5176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4037   -0.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787    0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -1.4386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6182   -0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752   -0.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0127   -0.8235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4887   -2.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038   -2.6722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8058   -3.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6241   -4.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346   -4.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281   -2.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3742   -2.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5228   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -1.2821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9049   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482   -1.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168   -1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -2.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -2.0387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6606   -2.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  1  0  0  0
  5 28  1  0  0  0  0
 10 28  1  0  0  0  0
 25 29  1  1  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 35 34  1  6  0  0  0
 14 35  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 36  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 45  1  0  0  0  0
 19 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0246735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3C[C@@H]4C(C)=CC[C@]56C(=O)[C@]7(OC)[C@](C[C@@]37CC[C@@H]12)(C[C@@]45C(=O)[C@H]1CCC(C)(C)C[C@]61C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H60O5/c1-24(2)38-22-37-18-14-28-34(6,15-11-16-35(28,7)32(44)45-9)29(37)20-27-25(3)12-19-40(31(43)41(37,38)46-10)36(8)21-33(4,5)17-13-26(36)30(42)39(27,40)23-38/h12,24,26-29H,11,13-23H2,1-10H3/t26-,27-,28-,29-,34+,35-,36+,37+,38-,39+,40-,41-/m1/s1

> <INCHI_KEY>
JYRFQGOFJUNCBO-KGJPAZKSSA-N

> <FORMULA>
C41H60O5

> <MOLECULAR_WEIGHT>
632.926

> <EXACT_MASS>
632.444075032

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
25.50855453400814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,4R,5R,9R,10R,12R,16R,17S,22S,24R,26R,28S)-28-methoxy-5,9,13,17,19,19-hexamethyl-23,29-dioxo-26-(propan-2-yl)octacyclo[14.11.2.0^{1,10}.0^{4,9}.0^{12,24}.0^{16,24}.0^{17,22}.0^{26,28}]nonacos-13-ene-5-carboxylate

> <JCHEM_LOGP>
8.733664381999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204254674945382

> <JCHEM_POLAR_SURFACE_AREA>
69.67000000000002

> <JCHEM_REFRACTIVITY>
179.8021

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,4R,5R,9R,10R,12R,16R,17S,22S,24R,26R,28S)-26-isopropyl-28-methoxy-5,9,13,17,19,19-hexamethyl-23,29-dioxooctacyclo[14.11.2.0^{1,10}.0^{4,9}.0^{12,24}.0^{16,24}.0^{17,22}.0^{26,28}]nonacos-13-ene-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      20.246  -1.192   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      19.391   0.088   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.800  -0.015   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      17.809   1.572   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      16.422  -1.061   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.133   0.574   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.566  -2.092   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.246  -3.598   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.782  -4.074   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.637  -3.044   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.538  -4.654   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.068  -3.814   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.694  -5.099   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.418  -4.056   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.640  -3.580   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.827  -4.794   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.423  -1.606   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.774  -1.253   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.649  -2.561   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.352  -2.229   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.297  -0.391   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.692  -2.833   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.067  -1.075   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.523   0.061   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.117  -2.685   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.354  -1.105   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.767  -0.503   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.957  -1.537   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.112  -4.214   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.647  -4.988   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.837  -6.762   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.500  -8.376   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.808  -8.162   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.199  -5.468   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.165  -4.357   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.576  -4.381   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.802  -6.082   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.339  -2.393   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.423  -1.155   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.892  -1.330   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.278  -2.742   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.764  -2.215   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.696  -3.290   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.194  -3.980   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.724  -3.806   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.811  -5.420   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   28                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   28                                             
CONECT   11   10                                                            
CONECT   12   10   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   35                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   35   45                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   25   30                                             
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   12   26   29                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    5   10                                                  
CONECT   29   25   30                                                       
CONECT   30   29   22   31   34                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30   35                                                       
CONECT   35   34   14   19   36                                             
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   45                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45                                                       
CONECT   45   44   38   19   46                                             
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₀O₅

Average Mass

632.9260 Da

Monoisotopic Mass

632.44408 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3C[C@@H]4C(C)=CC[C@]56C(=O)[C@]7(OC)[C@](C[C@@]37CC[C@@H]12)(C[C@@]45C(=O)[C@H]1CCC(C)(C)C[C@]61C)C(C)C

InChI Identifier

InChI=1S/C41H60O5/c1-24(2)38-22-37-18-14-28-34(6,15-11-16-35(28,7)32(44)45-9)29(37)20-27-25(3)12-19-40(31(43)41(37,38)46-10)36(8)21-33(4,5)17-13-26(36)30(42)39(27,40)23-38/h12,24,26-29H,11,13-23H2,1-10H3/t26-,27-,28-,29-,34+,35-,36+,37+,38-,39+,40-,41-/m1/s1

InChI Key

JYRFQGOFJUNCBO-KGJPAZKSSA-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
Taiwania cryptomerioides	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
Prostaglandin skeleton
Eicosanoid
Fatty acyl
Methyl ester
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
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

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

102425920

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1s,4r,5r,9r,10r,12r,16r,17s,22s,24r,26r,28s)-26-isopropyl-28-methoxy-5,9,13,17,19,19-hexamethyl-23,29-dioxooctacyclo[14.11.2.0¹,¹⁰.0⁴,⁹.0¹²,²⁴.0¹⁶,²⁴.0¹⁷,²².0²⁶,²⁸]nonacos-13-ene-5-carboxylate (NP0246735)

MOL for NP0246735 (methyl (1s,4r,5r,9r,10r,12r,16r,17s,22s,24r,26r,28s)-26-isopropyl-28-methoxy-5,9,13,17,19,19-hexamethyl-23,29-dioxooctacyclo[14.11.2.0¹,¹⁰.0⁴,⁹.0¹²,²⁴.0¹⁶,²⁴.0¹⁷,²².0²⁶,²⁸]nonacos-13-ene-5-carboxylate)

3D MOL for NP0246735 (methyl (1s,4r,5r,9r,10r,12r,16r,17s,22s,24r,26r,28s)-26-isopropyl-28-methoxy-5,9,13,17,19,19-hexamethyl-23,29-dioxooctacyclo[14.11.2.0¹,¹⁰.0⁴,⁹.0¹²,²⁴.0¹⁶,²⁴.0¹⁷,²².0²⁶,²⁸]nonacos-13-ene-5-carboxylate)

3D SDF for NP0246735 (methyl (1s,4r,5r,9r,10r,12r,16r,17s,22s,24r,26r,28s)-26-isopropyl-28-methoxy-5,9,13,17,19,19-hexamethyl-23,29-dioxooctacyclo[14.11.2.0¹,¹⁰.0⁴,⁹.0¹²,²⁴.0¹⁶,²⁴.0¹⁷,²².0²⁶,²⁸]nonacos-13-ene-5-carboxylate)

3D-SDF for NP0246735 (methyl (1s,4r,5r,9r,10r,12r,16r,17s,22s,24r,26r,28s)-26-isopropyl-28-methoxy-5,9,13,17,19,19-hexamethyl-23,29-dioxooctacyclo[14.11.2.0¹,¹⁰.0⁴,⁹.0¹²,²⁴.0¹⁶,²⁴.0¹⁷,²².0²⁶,²⁸]nonacos-13-ene-5-carboxylate)

PDB for NP0246735 (methyl (1s,4r,5r,9r,10r,12r,16r,17s,22s,24r,26r,28s)-26-isopropyl-28-methoxy-5,9,13,17,19,19-hexamethyl-23,29-dioxooctacyclo[14.11.2.0¹,¹⁰.0⁴,⁹.0¹²,²⁴.0¹⁶,²⁴.0¹⁷,²².0²⁶,²⁸]nonacos-13-ene-5-carboxylate)

3D PDB for NP0246735 (methyl (1s,4r,5r,9r,10r,12r,16r,17s,22s,24r,26r,28s)-26-isopropyl-28-methoxy-5,9,13,17,19,19-hexamethyl-23,29-dioxooctacyclo[14.11.2.0¹,¹⁰.0⁴,⁹.0¹²,²⁴.0¹⁶,²⁴.0¹⁷,²².0²⁶,²⁸]nonacos-13-ene-5-carboxylate)

SMILES for NP0246735 (methyl (1s,4r,5r,9r,10r,12r,16r,17s,22s,24r,26r,28s)-26-isopropyl-28-methoxy-5,9,13,17,19,19-hexamethyl-23,29-dioxooctacyclo[14.11.2.0¹,¹⁰.0⁴,⁹.0¹²,²⁴.0¹⁶,²⁴.0¹⁷,²².0²⁶,²⁸]nonacos-13-ene-5-carboxylate)

INCHI for NP0246735 (methyl (1s,4r,5r,9r,10r,12r,16r,17s,22s,24r,26r,28s)-26-isopropyl-28-methoxy-5,9,13,17,19,19-hexamethyl-23,29-dioxooctacyclo[14.11.2.0¹,¹⁰.0⁴,⁹.0¹²,²⁴.0¹⁶,²⁴.0¹⁷,²².0²⁶,²⁸]nonacos-13-ene-5-carboxylate)

Structure for NP0246735 (methyl (1s,4r,5r,9r,10r,12r,16r,17s,22s,24r,26r,28s)-26-isopropyl-28-methoxy-5,9,13,17,19,19-hexamethyl-23,29-dioxooctacyclo[14.11.2.0¹,¹⁰.0⁴,⁹.0¹²,²⁴.0¹⁶,²⁴.0¹⁷,²².0²⁶,²⁸]nonacos-13-ene-5-carboxylate)

3D Structure for NP0246735 (methyl (1s,4r,5r,9r,10r,12r,16r,17s,22s,24r,26r,28s)-26-isopropyl-28-methoxy-5,9,13,17,19,19-hexamethyl-23,29-dioxooctacyclo[14.11.2.0¹,¹⁰.0⁴,⁹.0¹²,²⁴.0¹⁶,²⁴.0¹⁷,²².0²⁶,²⁸]nonacos-13-ene-5-carboxylate)