NP-MRD: Showing NP-Card for 4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacos-18-en-11-yl acetate (NP0161218)

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Record Information

Version

2.0

Created at

2022-09-02 19:20:42 UTC

Updated at

2022-09-02 19:20:42 UTC

NP-MRD ID

NP0161218

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacos-18-en-11-yl acetate

Description

4,14,15-Tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]Pentacos-18-en-11-yl acetate belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. 4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacos-18-en-11-yl acetate is found in Tacca plantaginea. 4,14,15-Tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]Pentacos-18-en-11-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251502522D          

 50 56  0  0  0  0            999 V2000
    5.3181    3.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    3.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    3.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679    2.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367    1.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245    2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746    3.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935    4.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869    3.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    2.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    0.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -0.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -1.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395   -0.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029   -1.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982    0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    1.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957    1.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    0.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   -0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0365   -0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1298   -1.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -2.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6610   -1.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9111    0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7234    0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    1.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9735    1.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613    1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8802    2.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4114    3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303    3.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2237    2.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490    1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178    1.1393    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
  4  5  1  0  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  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 25 29  1  0  0  0  0
 13 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  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  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
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 38 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  5 50  1  0  0  0  0
 30 50  1  0  0  0  0
M  END

     RDKit          3D

 94100  0  0  0  0  0  0  0  0999 V2000
   -0.1116    4.9220   -2.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3626    0.2108    1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.0360   -0.3463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7248    0.9303    0.2596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5388    0.8972   -0.5404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5889    1.6617    0.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5277    2.1938   -0.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188    2.3938   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7068    1.7189    1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9960   -4.9223   -2.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -3.0906   -3.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 12  1  0
 18  8  1  0
 20 21  1  0
 39 22  1  0
 38 23  1  0
 32 30  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
 13 60  1  6
 12 59  1  6
 10 58  1  1
  9 56  1  0
  9 57  1  0
  8 55  1  6
  5 54  1  1
  1 51  1  0
  1 52  1  0
  1 53  1  0
 21 68  1  1
 22 69  1  6
 23 70  1  1
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 38 83  1  1
 37 82  1  1
 36 79  1  0
 36 80  1  0
 36 81  1  0
 34 78  1  0
 40 84  1  0
 40 85  1  0
 40 86  1  0
 41 87  1  6
 44 88  1  0
 44 89  1  0
 44 90  1  0
 46 91  1  1
 49 92  1  0
 49 93  1  0
 49 94  1  0
 20 67  1  6
 19 64  1  0
 19 65  1  0
 19 66  1  0
M  END


  Mrv1533004251502522D          

 50 56  0  0  0  0            999 V2000
    5.3181    3.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    3.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    3.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679    2.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367    1.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245    2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746    3.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935    4.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869    3.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    2.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    0.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -0.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228   -1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -1.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395   -0.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029   -1.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982    0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    1.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957    1.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    0.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   -0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0365   -0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1298   -1.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -2.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -1.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9111    0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7234    0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    1.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9735    1.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613    1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8802    2.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4114    3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303    3.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2237    2.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490    1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178    1.1393    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
  4  5  1  0  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  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 25 29  1  0  0  0  0
 13 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  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  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
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 38 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  5 50  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0161218

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C2OC2CC2C(=O)C(OC(C)=O)C3C4C5OC(=O)C(C)(O)C6(C)C5C(C(C)=CC6=O)C4(C)C(OC(C)=O)C(OC(C)=O)C3C12C

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O14/c1-12-10-19(41)35(8)24-21(12)34(7)22(28(24)50-32(43)36(35,9)44)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(42)27(20)45-13(2)37)11-18-26(49-18)30(33)47-15(4)39/h10,17-18,20-24,26-31,44H,11H2,1-9H3

> <INCHI_KEY>
ARYSLZDTQWWJBR-UHFFFAOYSA-N

> <FORMULA>
C36H44O14

> <MOLECULAR_WEIGHT>
700.734

> <EXACT_MASS>
700.273106097

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.9452639527142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacos-18-en-11-yl acetate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
0.8587612989999986

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.754253878331571

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.0034072046582

> <JCHEM_PKA_STRONGEST_BASIC>
-4.109451901427501

> <JCHEM_POLAR_SURFACE_AREA>
198.4

> <JCHEM_REFRACTIVITY>
165.59349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacos-18-en-11-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       9.927   7.379   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.584   6.120   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.068   6.390   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.460   4.753   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.469   3.575   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.952   3.844   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.428   5.292   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.419   6.470   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.895   7.918   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.935   6.201   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.961   2.666   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.288   4.051   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.485   1.218   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.271   0.272   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.161  -1.264   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.776  -1.938   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.666  -3.474   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.500  -1.075   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.872  -2.481   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.007  -0.700   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.610   0.461   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.144  -0.011   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.995   1.135   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.422   2.614   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.353   3.724   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.859   3.353   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.432   1.873   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.075   1.557   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.780   5.203   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002   0.948   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.526  -0.499   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.535  -1.678   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.059  -3.126   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.576  -3.395   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.068  -4.304   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.043  -0.769   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.567  -2.217   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.034   0.409   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.550   0.140   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.542   1.318   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.533   2.496   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.017   2.766   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.501   3.035   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.976   4.483   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.968   5.662   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.443   7.110   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.484   5.392   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.509   1.857   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.985   3.305   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.993   2.127   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   50                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   13   24                                             
CONECT   12   11                                                            
CONECT   13   11   14   30                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   23   27                                             
CONECT   22   21                                                            
CONECT   23   21   14   24                                                  
CONECT   24   23   11   25                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   21   28                                                  
CONECT   28   27                                                            
CONECT   29   25                                                            
CONECT   30   13   31   50                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   48                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40   42                                                       
CONECT   42   41   40   43                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   38   49   50                                             
CONECT   49   48                                                            
CONECT   50   48    5   30                                                  
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Value	Source
4,14,15-Tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0,.0,.0,.0,.0,]pentacos-18-en-11-yl acetic acid	Generator
4,14,15-Tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacos-18-en-11-yl acetic acid	Generator

Chemical Formula

C₃₆H₄₄O₁₄

Average Mass

700.7340 Da

Monoisotopic Mass

700.27311 Da

IUPAC Name

4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacos-18-en-11-yl acetate

Traditional Name

4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacos-18-en-11-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C2OC2CC2C(=O)C(OC(C)=O)C3C4C5OC(=O)C(C)(O)C6(C)C5C(C(C)=CC6=O)C4(C)C(OC(C)=O)C(OC(C)=O)C3C12C

InChI Identifier

InChI=1S/C36H44O14/c1-12-10-19(41)35(8)24-21(12)34(7)22(28(24)50-32(43)36(35,9)44)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(42)27(20)45-13(2)37)11-18-26(49-18)30(33)47-15(4)39/h10,17-18,20-24,26-31,44H,11H2,1-9H3

InChI Key

ARYSLZDTQWWJBR-UHFFFAOYSA-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
Tacca plantaginea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
Steroid ester
Oxosteroid
6-oxosteroid
Pentacarboxylic acid or derivatives
Delta valerolactone
Delta_valerolactone
Oxepane
Cyclohexenone
Alpha-acyloxy ketone
Oxane
Tertiary alcohol
Carboxylic acid ester
Ketone
Lactone
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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	1.91	ALOGPS
logP	0.86	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	198.4 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	165.59 m³·mol⁻¹	ChemAxon
Polarizability	69.95 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacos-18-en-11-yl acetate (NP0161218)

MOL for NP0161218 (4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacos-18-en-11-yl acetate)

3D MOL for NP0161218 (4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacos-18-en-11-yl acetate)

3D SDF for NP0161218 (4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacos-18-en-11-yl acetate)

3D-SDF for NP0161218 (4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacos-18-en-11-yl acetate)

PDB for NP0161218 (4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacos-18-en-11-yl acetate)

3D PDB for NP0161218 (4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacos-18-en-11-yl acetate)

SMILES for NP0161218 (4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacos-18-en-11-yl acetate)

INCHI for NP0161218 (4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacos-18-en-11-yl acetate)

Structure for NP0161218 (4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacos-18-en-11-yl acetate)

3D Structure for NP0161218 (4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacos-18-en-11-yl acetate)