NP-MRD: Showing NP-Card for methyl 6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaene-12-carboxylate (NP0160986)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 19:04:01 UTC

Updated at

2022-09-02 19:04:01 UTC

NP-MRD ID

NP0160986

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaene-12-carboxylate

Description

Methyl 6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]Tetratriaconta-3(24),4,20,22,32-pentaene-12-carboxylate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. methyl 6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaene-12-carboxylate is found in Monteverdia ilicifolia. Methyl 6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]Tetratriaconta-3(24),4,20,22,32-pentaene-12-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201506062D          

 49 56  0  0  0  0            999 V2000
    9.2828    4.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5775    3.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953    2.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3185    2.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8899    2.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5911    3.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338    1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1685    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9031    0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848    0.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756   -0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9318    0.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134    0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389   -0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604    0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    0.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    1.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176    1.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    2.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    3.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    2.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688    0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729    3.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    3.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405    4.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349    1.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787    0.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532    1.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624    2.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2716    2.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8154    1.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0808    2.3934    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
  3  5  1  0  0  0  0
  5  6  1  0  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 26 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 21 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 18 41  1  0  0  0  0
 41 42  1  0  0  0  0
 15 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 13 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
  9 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 49  1  0  0  0  0
M  END

     RDKit          3D

111118  0  0  0  0  0  0  0  0999 V2000
   -7.0452   -1.1639   -3.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9483   -1.7187   -2.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3561   -3.1388   -2.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4405   -0.9596   -1.6508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2277   -1.6664   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939   -1.5411    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475   -0.4029    1.0604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0365   -0.8190    1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5806    0.9250    0.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8743    1.7261    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4083    2.9208   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4133    2.5600   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527    3.4296   -2.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1517    1.0749   -0.9435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0143    0.4230   -1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847    0.8987   -1.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854    1.0696   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355    0.8092   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942    0.9951    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    1.4317    1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    1.7061    2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836    2.1865    3.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3336    1.5164    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884    1.7858    1.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    1.3921    3.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.8803    3.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    0.3479    1.7538 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8027    0.9696    0.5920 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1344    2.4876    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    0.4977   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    0.3602   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   -0.4729    0.3607 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5329   -1.8241    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007   -0.8128    0.1882 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5482    0.3499   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8705   -0.1912   -0.8476 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8897    0.9314   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813   -0.5461   -2.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -0.4591   -2.8838 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556   -0.9934   -3.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6483   -1.3460   -4.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3041   -1.3565   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7775   -1.1645    1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924   -1.5649    1.3295 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3069   -3.0756    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204   -1.3152    2.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -0.9018    2.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106    0.1405    1.6740 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6266    1.3780    2.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4177   -1.7314   -4.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7672   -0.1399   -4.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3791   -3.3781   -1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6964   -3.8232   -3.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4167   -3.2151   -3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2755   -0.9205   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3184   -2.7435   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3512   -1.3032   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3631   -2.4754    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975   -1.5548    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0382   -0.3771    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8257   -0.1288    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0958   -0.8602    2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2436   -1.8920    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6634    1.2905   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2048    1.9952    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7818    3.9384   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682    2.8509   -2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148    4.2449   -2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800    3.9063   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    0.3277   -2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8578    1.0452   -2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    0.4604   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734    2.9841    3.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341    2.5460    3.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    1.2962    4.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467    1.7753    4.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989    0.8586    3.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0356   -0.7607    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501    3.0463    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655    2.7358   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629    2.8870    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878   -0.3934   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989    1.3123   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704    1.3639   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211   -0.1485   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -1.7699    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -2.2421   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -2.5428    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273   -1.5276   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364    1.0469    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    0.8241   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    0.8805    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4262    1.9327   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5755    0.8149   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7992   -0.7923   -4.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3951   -2.4273   -4.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6045   -1.0729   -4.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4309   -1.3431    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9505   -2.3155   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2775   -1.9238    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066   -0.1516    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115   -3.3329    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276   -3.5061    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596   -3.6169    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710   -0.6024    3.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -2.2641    3.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930   -0.3406    3.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630   -1.7120    2.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265    1.8984    2.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    1.1981    2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273    2.1092    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 40  1  0
 40 38  1  0
 38 39  2  0
 36 38  1  6
 36 37  1  0
 36 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  6
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  1
 48 27  1  0
 27 26  1  0
 26 25  2  0
 25 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 17  2  0
 17 16  1  0
 14 16  1  1
 14 15  1  0
 15  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  9 24  1  1
  4  2  1  0
  2  3  1  0
  2  1  2  3
 17 18  1  0
 18 19  2  0
 19 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 34 44  1  0
 32 48  1  0
 28 27  1  0
 19 20  1  0
 24 23  1  0
  9 14  1  0
 12 14  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 37 92  1  0
 37 93  1  0
 37 94  1  0
 42 98  1  0
 42 99  1  0
 43100  1  0
 43101  1  0
 45102  1  0
 45103  1  0
 45104  1  0
 46105  1  0
 46106  1  0
 47107  1  0
 47108  1  0
 49109  1  0
 49110  1  0
 49111  1  0
 27 78  1  1
 26 77  1  0
 25 76  1  0
 22 73  1  0
 22 74  1  0
 22 75  1  0
 15 70  1  0
 15 71  1  0
  4 55  1  1
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  1
  8 61  1  0
  8 62  1  0
  8 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 13 67  1  0
 13 68  1  0
 13 69  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
  1 50  1  0
  1 51  1  0
 18 72  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  0
 31 85  1  0
 33 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  6
 35 90  1  0
 35 91  1  0
M  END


  Mrv1533004201506062D          

 49 56  0  0  0  0            999 V2000
    9.2828    4.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5775    3.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953    2.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3185    2.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8899    2.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5911    3.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338    1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1685    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9031    0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848    0.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756   -0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9318    0.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134    0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389   -0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604    0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    0.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    1.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176    1.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    2.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    3.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    2.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688    0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729    3.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    3.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405    4.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349    1.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787    0.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532    1.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624    2.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2716    2.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8154    1.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0808    2.3934    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
  3  5  1  0  0  0  0
  5  6  1  0  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 26 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 21 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 18 41  1  0  0  0  0
 41 42  1  0  0  0  0
 15 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 13 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
  9 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160986

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(C)CCC2(C)CCC3(C)C4C=CC5=C(C)C6=C(OC78CC(CCC(C)C7(CC=C8C)O6)C(C)=C)C=C5C4(C)CCC3(C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H62O4/c1-27(2)31-13-12-28(3)44-17-16-29(4)45(44,25-31)48-34-24-33-32(30(5)37(34)49-44)14-15-35-41(33,8)21-23-43(10)36-26-40(7,38(46)47-11)19-18-39(36,6)20-22-42(35,43)9/h14-16,24,28,31,35-36H,1,12-13,17-23,25-26H2,2-11H3

> <INCHI_KEY>
GZUMIASHHVEXKZ-UHFFFAOYSA-N

> <FORMULA>
C45H62O4

> <MOLECULAR_WEIGHT>
666.987

> <EXACT_MASS>
666.464810476

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
80.57134109479595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,32-pentaene-12-carboxylate

> <ALOGPS_LOGP>
9.72

> <JCHEM_LOGP>
10.926244599999999

> <ALOGPS_LOGS>
-8.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.66062005922594

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
199.3543

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.07e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,32-pentaene-12-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      17.328   7.905   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      16.011   7.106   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.045   5.567   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      17.395   4.826   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.728   4.768   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.170   6.203   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.743   3.610   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.248   2.152   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.737   1.852   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.753   0.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.242   0.393   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.732   0.093   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.716   1.251   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.221  -0.207   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.206   0.951   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.711  -0.507   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.200  -0.807   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.185   0.351   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.675   0.051   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.179  -1.408   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.659   1.209   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.149   0.908   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.134   2.066   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.406   2.087   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.863   3.558   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.395   4.446   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.416   5.986   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.629   3.525   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.798   4.821   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.734   4.979   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.813   3.880   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.627   2.352   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.315   1.544   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.474   0.013   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.256   6.428   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.772   6.701   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.262   7.605   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.139   3.825   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.155   2.667   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.665   2.967   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.680   1.809   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.191   2.109   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.176   3.267   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.686   3.567   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.196   3.867   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.212   2.709   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.707   4.168   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.722   3.010   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.217   4.468   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   49                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   48                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   46                                             
CONECT   14   13                                                            
CONECT   15   13   16   42                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   41                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28   33                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   23   29   38                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   23   34                                                  
CONECT   34   33                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   28   39                                                       
CONECT   39   38   21   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   18   42                                                  
CONECT   42   41   15   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   13   47   48                                             
CONECT   47   46                                                            
CONECT   48   46    9   49                                                  
CONECT   49   48    5                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  112    0
END

View in JSmol

Synonyms

Value	Source
Methyl 6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0,.0,.0,.0,.0,.0,]tetratriaconta-3(24),4,20,22,32-pentaene-12-carboxylic acid	Generator
Methyl 6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,32-pentaene-12-carboxylic acid	Generator

Chemical Formula

C₄₅H₆₂O₄

Average Mass

666.9870 Da

Monoisotopic Mass

666.46481 Da

IUPAC Name

methyl 6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,32-pentaene-12-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1(C)CCC2(C)CCC3(C)C4C=CC5=C(C)C6=C(OC78CC(CCC(C)C7(CC=C8C)O6)C(C)=C)C=C5C4(C)CCC3(C)C2C1

InChI Identifier

InChI=1S/C45H62O4/c1-27(2)31-13-12-28(3)44-17-16-29(4)45(44,25-31)48-34-24-33-32(30(5)37(34)49-44)14-15-35-41(33,8)21-23-43(10)36-26-40(7,38(46)47-11)19-18-39(36,6)20-22-42(35,43)9/h14-16,24,28,31,35-36H,1,12-13,17-23,25-26H2,2-11H3

InChI Key

GZUMIASHHVEXKZ-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
Monteverdia ilicifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Phenanthrene
Naphthalene
Alkyl aryl ether
Para-dioxin
Benzenoid
Methyl ester
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	9.72	ALOGPS
logP	10.93	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	199.35 m³·mol⁻¹	ChemAxon
Polarizability	80.57 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

85423095

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaene-12-carboxylate (NP0160986)

MOL for NP0160986 (methyl 6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaene-12-carboxylate)

3D MOL for NP0160986 (methyl 6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaene-12-carboxylate)

3D SDF for NP0160986 (methyl 6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaene-12-carboxylate)

3D-SDF for NP0160986 (methyl 6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaene-12-carboxylate)

PDB for NP0160986 (methyl 6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaene-12-carboxylate)

3D PDB for NP0160986 (methyl 6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaene-12-carboxylate)

SMILES for NP0160986 (methyl 6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaene-12-carboxylate)

INCHI for NP0160986 (methyl 6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaene-12-carboxylate)

Structure for NP0160986 (methyl 6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaene-12-carboxylate)

3D Structure for NP0160986 (methyl 6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaene-12-carboxylate)