NP-MRD: Showing NP-Card for (1s,4s,5r,6s,9r,10r,11r,12r,14r)-4,6-bis(acetyloxy)-11-[(acetyloxy)methyl]-5-hydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl hexadecanoate (NP0159901)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-02 17:43:47 UTC

Updated at

2022-09-02 17:43:47 UTC

NP-MRD ID

NP0159901

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4s,5r,6s,9r,10r,11r,12r,14r)-4,6-bis(acetyloxy)-11-[(acetyloxy)methyl]-5-hydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl hexadecanoate

Description

CHEMBL455034 belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane. Based on a literature review very few articles have been published on CHEMBL455034.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022219432D          

 51 54  0  0  1  0            999 V2000
  -10.5711   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567   -2.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1422   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   -2.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7132   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   -2.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2843   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698   -2.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   -2.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119   -2.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   -2.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -2.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -2.9955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -1.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114   -0.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.2778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5826    0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    1.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    1.0111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9008    1.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    0.4173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1497   -0.1538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373   -0.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    0.2822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3252   -0.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -0.5564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2688   -1.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -1.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447   -2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -2.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.8358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5022    2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    2.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931    1.7600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6768    0.9392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3458    1.4221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0661    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701    1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493    1.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042    0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799    0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834    0.6091    0.0000 O   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  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 24 22  1  1  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
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 24 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 43 42  1  6  0  0  0
 44 43  1  6  0  0  0
 21 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
M  END

     RDKit          3D

113116  0  0  0  0  0  0  0  0999 V2000
   10.4895    3.2966    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0571    2.0472    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7276    0.8232    1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3359   -0.3904    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0575   -1.6536    1.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5954   -1.9211    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8632   -2.0877    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3985   -2.3512    0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746   -2.5385   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1380   -2.7895    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916   -2.9839   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449   -3.2395   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489   -2.1400   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -0.8635   -0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404    0.3030   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    0.0274   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -0.5672    0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893    0.3833   -0.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349    0.2476   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -0.3316    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696   -1.0535    0.0860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9122   -0.2068   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317   -0.6536   -1.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8526    1.3100   -0.7447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0623    1.7925    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    2.7743   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    3.5445    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    3.0431   -1.4666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2865    4.0660   -1.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916    5.0430   -2.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347    6.1381   -3.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    4.9425   -3.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885    1.7233   -1.9007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8060    1.8944   -3.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351    0.7845   -2.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2895   -0.2513   -3.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -0.3279   -4.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287   -1.3900   -5.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    0.5437   -4.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2586    1.6576   -0.4889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4244    2.9117    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8265    0.5317    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086    0.0437    1.4659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8692   -0.7845    1.3740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0964   -1.4335    1.8292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2792   -1.7354    3.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8005   -2.4290    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9179   -2.9256    1.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0172   -2.2961    2.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1161   -3.0590    2.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1041   -1.0673    1.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4503    3.4293    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4974    3.2058    2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0853    4.1835    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6499    1.8839   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1594    2.1820    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2286    0.9779    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6342    0.7182    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8594   -0.4452   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4264   -0.2585    0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4999   -1.5282    2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5411   -2.4942    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4825   -2.8643    2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0890   -1.1364    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2954   -2.9066   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9518   -1.1558   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0612   -1.4641    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690   -3.2673    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921   -3.3745   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051   -1.6151   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   -1.8970    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064   -3.6678    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135   -2.1111   -1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879   -3.8572   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -4.2257   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -3.3670   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -2.4590   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780   -1.9453    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -1.0198   -1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599   -0.5766   -1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    1.1532   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285    0.6197    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667   -0.3219    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628   -2.0882   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    1.4931    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311    4.0131    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    4.2645    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797    2.8214    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613    3.1499   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561    7.0147   -3.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4593    6.4393   -2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5168    5.8177   -3.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856    2.3325   -3.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647    1.4154   -2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -2.2424   -5.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944   -1.0422   -6.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0580   -1.7858   -5.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9099    1.7865   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4499    2.8175    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4632    3.8357   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7228    2.9001    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2450   -0.1978   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7674    1.0037    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680    0.7228    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0933   -0.7326    2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8153   -0.8930    3.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8389   -2.6483    3.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2511   -1.8844    3.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9694   -2.1635   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0872   -3.3156    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0583   -2.7908    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9062   -4.1319    2.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2011   -2.7076    3.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 44  1  0
 44 43  1  0
 43 42  1  0
 42 40  1  0
 40 41  1  0
 40 24  1  0
 24 25  1  1
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 28 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 24 22  1  0
 22 23  2  0
 43 45  1  0
 45 46  1  1
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 35 19  1  0
 22 21  1  0
 45 44  1  0
 33 24  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  0
  6 64  1  0
  7 65  1  0
  7 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  0
  9 70  1  0
 10 71  1  0
 10 72  1  0
 11 73  1  0
 11 74  1  0
 12 75  1  0
 12 76  1  0
 13 77  1  0
 13 78  1  0
 14 79  1  0
 14 80  1  0
 15 81  1  0
 15 82  1  0
 20 83  1  0
 21 84  1  6
 44105  1  1
 43104  1  1
 42102  1  0
 42103  1  0
 40 98  1  6
 41 99  1  0
 41100  1  0
 41101  1  0
 25 85  1  0
 27 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  6
 31 90  1  0
 31 91  1  0
 31 92  1  0
 34 93  1  0
 35 94  1  6
 38 95  1  0
 38 96  1  0
 38 97  1  0
 46106  1  0
 46107  1  0
 46108  1  0
 47109  1  0
 47110  1  0
 50111  1  0
 50112  1  0
 50113  1  0
M  END


  Mrv1652309022219432D          

 51 54  0  0  1  0            999 V2000
  -10.5711   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567   -2.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1422   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   -2.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7132   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   -2.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2843   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698   -2.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   -2.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119   -2.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   -2.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -2.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -2.9955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -1.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114   -0.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.2778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5826    0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    1.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    1.0111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9008    1.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    0.4173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1497   -0.1538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373   -0.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    0.2822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3252   -0.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -0.5564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2688   -1.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -1.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447   -2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -2.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.8358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5022    2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    2.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931    1.7600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6768    0.9392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3458    1.4221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0661    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701    1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493    1.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042    0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799    0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834    0.6091    0.0000 O   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  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 24 22  1  1  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
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 24 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 43 42  1  6  0  0  0
 44 43  1  6  0  0  0
 21 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0159901

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC1=C[C@H]2[C@H]3[C@@H](C[C@@H](C)[C@@]4(C=C(C)[C@H](OC(C)=O)[C@@]4(O)[C@@H]1OC(C)=O)C2=O)[C@@]3(C)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O10/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(45)51-33-23-31-35-32(39(35,7)25-48-28(4)42)22-27(3)40(36(31)46)24-26(2)37(49-29(5)43)41(40,47)38(33)50-30(6)44/h23-24,27,31-32,35,37-38,47H,8-22,25H2,1-7H3/t27-,31+,32-,35+,37+,38-,39-,40+,41-/m1/s1

> <INCHI_KEY>
OVFTUVNTXYNAAN-HVEFPQJESA-N

> <FORMULA>
C41H62O10

> <MOLECULAR_WEIGHT>
714.937

> <EXACT_MASS>
714.434298196

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
82.7047938894047

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,5R,6S,9R,10R,11R,12R,14R)-4,6-bis(acetyloxy)-11-[(acetyloxy)methyl]-5-hydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-7-yl hexadecanoate

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
7.092590874666671

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.50940863319823

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.022617392634796

> <JCHEM_PKA_STRONGEST_BASIC>
-4.083676694442395

> <JCHEM_POLAR_SURFACE_AREA>
142.50000000000003

> <JCHEM_REFRACTIVITY>
192.68310000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5R,6S,9R,10R,11R,12R,14R)-4,6-bis(acetyloxy)-11-[(acetyloxy)methyl]-5-hydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-7-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -19.733  -3.282   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.399  -4.052   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.065  -3.282   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.732  -4.052   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.398  -3.282   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.064  -4.052   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.731  -3.282   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.397  -4.052   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.063  -3.282   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.730  -4.052   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.396  -3.282   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.062  -4.052   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.729  -3.282   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.395  -4.052   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.061  -3.282   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.272  -4.052   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.272  -5.592   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.606  -3.282   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.606  -1.742   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.208  -1.033   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.205   0.519   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.087   1.226   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.359   2.583   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.345   1.887   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.548   2.951   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.958   2.308   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.302   3.059   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.768   0.779   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.879  -0.287   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.358   0.142   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.726   1.638   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.470  -0.924   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.251   0.527   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.340  -0.561   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.993  -1.039   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.235  -1.949   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.068  -3.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.310  -4.390   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.659  -4.100   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.701   3.427   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.804   4.502   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.247   4.078   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.107   3.285   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.263   1.753   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.512   2.655   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.857   1.904   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.677   3.661   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.132   3.155   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.421   1.643   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.256   0.636   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.876   1.137   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   35                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   44                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   33   40                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   24   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   19   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   24   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   21   45                                                  
CONECT   45   44   43   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₂O₁₀

Average Mass

714.9370 Da

Monoisotopic Mass

714.43430 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC1=C[C@H]2[C@H]3[C@@H](C[C@@H](C)[C@@]4(C=C(C)[C@H](OC(C)=O)[C@@]4(O)[C@@H]1OC(C)=O)C2=O)[C@@]3(C)COC(C)=O

InChI Identifier

InChI=1S/C41H62O10/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(45)51-33-23-31-35-32(39(35,7)25-48-28(4)42)22-27(3)40(36(31)46)24-26(2)37(49-29(5)43)41(40,47)38(33)50-30(6)44/h23-24,27,31-32,35,37-38,47H,8-22,25H2,1-7H3/t27-,31+,32-,35+,37+,38-,39-,40+,41-/m1/s1

InChI Key

OVFTUVNTXYNAAN-HVEFPQJESA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Tigliane and ingenane diterpenoids

Alternative Parents

Substituents

Ingenane diterpenoid
Tetracarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Enol ester
Tertiary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.62	ALOGPS
logS	-6.6	ALOGPS

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

23339655

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44566861

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4s,5r,6s,9r,10r,11r,12r,14r)-4,6-bis(acetyloxy)-11-[(acetyloxy)methyl]-5-hydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl hexadecanoate (NP0159901)

MOL for NP0159901 ((1s,4s,5r,6s,9r,10r,11r,12r,14r)-4,6-bis(acetyloxy)-11-[(acetyloxy)methyl]-5-hydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl hexadecanoate)

3D MOL for NP0159901 ((1s,4s,5r,6s,9r,10r,11r,12r,14r)-4,6-bis(acetyloxy)-11-[(acetyloxy)methyl]-5-hydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl hexadecanoate)

3D SDF for NP0159901 ((1s,4s,5r,6s,9r,10r,11r,12r,14r)-4,6-bis(acetyloxy)-11-[(acetyloxy)methyl]-5-hydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl hexadecanoate)

3D-SDF for NP0159901 ((1s,4s,5r,6s,9r,10r,11r,12r,14r)-4,6-bis(acetyloxy)-11-[(acetyloxy)methyl]-5-hydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl hexadecanoate)

PDB for NP0159901 ((1s,4s,5r,6s,9r,10r,11r,12r,14r)-4,6-bis(acetyloxy)-11-[(acetyloxy)methyl]-5-hydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl hexadecanoate)

3D PDB for NP0159901 ((1s,4s,5r,6s,9r,10r,11r,12r,14r)-4,6-bis(acetyloxy)-11-[(acetyloxy)methyl]-5-hydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl hexadecanoate)

SMILES for NP0159901 ((1s,4s,5r,6s,9r,10r,11r,12r,14r)-4,6-bis(acetyloxy)-11-[(acetyloxy)methyl]-5-hydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl hexadecanoate)

INCHI for NP0159901 ((1s,4s,5r,6s,9r,10r,11r,12r,14r)-4,6-bis(acetyloxy)-11-[(acetyloxy)methyl]-5-hydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl hexadecanoate)

Structure for NP0159901 ((1s,4s,5r,6s,9r,10r,11r,12r,14r)-4,6-bis(acetyloxy)-11-[(acetyloxy)methyl]-5-hydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl hexadecanoate)

3D Structure for NP0159901 ((1s,4s,5r,6s,9r,10r,11r,12r,14r)-4,6-bis(acetyloxy)-11-[(acetyloxy)methyl]-5-hydroxy-3,11,14-trimethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-7-yl hexadecanoate)