NP-MRD: Showing NP-Card for 13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³¹.0²⁰,²⁸.0²²,²⁶]dotriaconta-1(18),19,28,30-tetraen-9-yl propanoate (NP0250614)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 13:29:44 UTC

Updated at

2022-09-07 13:29:44 UTC

NP-MRD ID

NP0250614

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³¹.0²⁰,²⁸.0²²,²⁶]dotriaconta-1(18),19,28,30-tetraen-9-yl propanoate

Description

13-Hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³¹.0²⁰,²⁸.0²²,²⁶]Dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl propanoate belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on 13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³¹.0²⁰,²⁸.0²²,²⁶]Dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl propanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072215292D          

 49 57  0  0  0  0            999 V2000
    1.1687   -2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506   -1.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -1.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -2.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272   -0.1956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963    1.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148    1.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    1.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951    1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852    2.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074    2.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6258    2.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9440    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438    1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098    0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876   -0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692   -0.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -0.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327    0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -0.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5802    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2624    2.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8589    0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0490    1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8399   -0.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0496   -0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1941   -1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297   -0.7941    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 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  1  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 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
 16 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  6 37  1  0  0  0  0
 35 37  1  0  0  0  0
 26 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
 25 41  1  0  0  0  0
 41 42  2  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

102110  0  0  0  0  0  0  0  0999 V2000
    8.0275    3.8017   -2.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5291    3.6972   -2.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0355    2.3726   -2.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1404    1.4471   -3.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910    2.0622   -0.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158    0.7642   -0.5936 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5064    0.7752   -0.5150 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0397    1.4971    0.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    0.0138    0.4355 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7959   -0.7255    1.4077 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7291   -2.1789    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184   -2.6450    1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381   -1.8046    0.7487 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2006   -2.2330   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999   -0.3373    0.7330 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7342    0.1903   -0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971    0.4035    1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155   -0.4016    3.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -1.3099    2.3885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7030   -0.4925    1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -1.3269    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1685   -2.3064    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723   -3.0251   -0.7052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -2.5335   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398   -2.9126   -2.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169   -2.2153   -2.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893   -1.1394   -1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2772   -0.7604   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897   -1.4723   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726    0.3713    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5456    1.2563   -0.3454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7781    0.4199   -0.7425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3310   -0.3823   -1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8857   -0.4679   -2.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7111    1.5382   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6473    1.9264   -2.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1524    1.2245   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3245    2.6571   -0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2155    2.3039    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001    3.4882    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7389    1.8555    1.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -2.2163    1.3526 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0440   -3.6137    1.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068   -0.2108    1.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.3423    0.6067 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8860   -0.6104    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8676   -0.1056   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7190   -0.7541    1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668   -1.8781   -0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3867    4.0529   -3.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    4.5798   -1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    2.8453   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822    4.0241   -3.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    4.4345   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    0.1004   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421    0.9634   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -0.6799    2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191   -2.8268    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737   -2.2730   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -3.6877    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094   -2.6621    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063   -3.3163   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -1.7771   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -1.7856   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    0.1009   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771    0.9107    2.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339    1.2882    1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    0.3027    3.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060   -0.9494    3.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0840   -1.8838    3.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.5233    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -0.3710    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -3.8500   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -3.7369   -2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3807   -2.4801   -3.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272    0.0339    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057    0.9407    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593    1.7208   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0957   -0.2310    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3655    1.3370   -3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9749    2.9963   -2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6150    1.8975   -2.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6360    0.7439   -1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2971    0.6486    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6721    2.1957   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8047    4.1506    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994    3.0961    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869    4.0384   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9679    2.0101    2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5635    2.5788    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1999    0.8641    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -3.6017    2.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -3.8689    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -4.3705    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2465    1.2392    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015   -0.4048   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9071   -0.4884   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9630    0.9907   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0846   -0.5553    2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5594   -0.0627    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331   -1.7939    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910   -2.3013   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 42  1  0
 42 43  1  1
 42 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 33  1  0
 33 34  2  0
 33 32  1  0
 32 31  1  0
 31 30  1  0
 30 28  1  0
 28 29  2  0
 31 39  1  0
 39 40  1  0
 39 41  1  0
 39 38  1  0
 38 35  1  0
 35 36  1  0
 35 37  1  0
 19 18  1  0
 18 17  1  0
 17 15  1  0
 15 16  1  6
 10 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 45  6  1  0
  9  7  1  0
 15  9  1  0
 15 13  1  0
 22 42  1  0
 29 24  1  0
 29 21  1  0
 28 27  1  0
 35 32  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  6 55  1  6
  7 56  1  6
 10 57  1  1
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 14 62  1  0
 14 63  1  0
 14 64  1  0
 43 92  1  0
 43 93  1  0
 43 94  1  0
 19 70  1  1
 20 71  1  0
 20 72  1  0
 23 73  1  0
 25 74  1  0
 26 75  1  0
 32 79  1  1
 31 78  1  6
 30 76  1  0
 30 77  1  0
 40 86  1  0
 40 87  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 41 91  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
 18 68  1  0
 18 69  1  0
 17 66  1  0
 17 67  1  0
 16 65  1  0
 45 95  1  1
 47 96  1  0
 47 97  1  0
 47 98  1  0
 48 99  1  0
 48100  1  0
 48101  1  0
 49102  1  0
M  END


  Mrv1652309072215292D          

 49 57  0  0  0  0            999 V2000
    1.1687   -2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506   -1.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -1.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -2.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272   -0.1956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963    1.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148    1.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    1.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951    1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852    2.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074    2.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6258    2.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9440    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438    1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098    0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876   -0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692   -0.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -0.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327    0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -0.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5802    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2624    2.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8589    0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0490    1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8399   -0.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0496   -0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1941   -1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297   -0.7941    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 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  1  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 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
 16 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  6 37  1  0  0  0  0
 35 37  1  0  0  0  0
 26 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
 25 41  1  0  0  0  0
 41 42  2  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250614

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC1C2OC22C(CCC3(C)C4(C)C(CC5=C4NC4=CC=C6C(=O)C7C(CC6=C54)C(C)(C)OC7(C)C)CCC23O)OC1C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H53NO8/c1-10-26(42)47-30-32(34(2,3)44)46-25-14-15-37(8)38(9)19(13-16-39(37,45)40(25)33(30)48-40)17-22-27-21-18-23-28(36(6,7)49-35(23,4)5)29(43)20(21)11-12-24(27)41-31(22)38/h11-12,19,23,25,28,30,32-33,41,44-45H,10,13-18H2,1-9H3

> <INCHI_KEY>
QADALVAFWHVSQX-UHFFFAOYSA-N

> <FORMULA>
C40H53NO8

> <MOLECULAR_WEIGHT>
675.863

> <EXACT_MASS>
675.377117671

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
78.13121053072211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0^{2,16}.0^{3,13}.0^{6,12}.0^{10,12}.0^{19,31}.0^{20,28}.0^{22,26}]dotriaconta-1(18),19,28,30-tetraen-9-yl propanoate

> <JCHEM_LOGP>
4.848858087333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.082928608835836

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.111535013178091

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1328580736424936

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
181.60520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0^{2,16}.0^{3,13}.0^{6,12}.0^{10,12}.0^{19,31}.0^{20,28}.0^{22,26}]dotriaconta-1(18),19,28,30-tetraen-9-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       2.182  -4.717   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.588  -3.297   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.060  -3.100   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.873  -4.325   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.534  -1.679   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.400  -0.455   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.194   0.966   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.721   1.162   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.249   1.359   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.525   2.690   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.917  -0.365   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.740   2.191   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.267   1.995   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.201   3.219   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.728   3.023   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.322   1.602   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.256   2.827   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.850   1.406   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.885   2.946   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.018   2.410   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       8.372   3.909   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.907   4.034   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.841   5.259   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.368   5.063   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.962   3.642   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.028   2.417   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.501   2.613   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.333   1.610   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.978   0.111   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.443  -0.015   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.510  -1.239   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.982  -1.043   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.389   0.378   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.353  -1.162   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.861   0.574   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.455  -0.847   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.928  -0.651   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.622   0.996   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.150   0.800   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.083   2.025   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.490   3.446   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.423   4.670   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      16.537   1.515   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.891   3.014   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.064   1.319   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      16.501  -0.024   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      15.026  -0.466   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.296  -1.982   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.869  -1.482   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                                                       
CONECT    6    5    7   37                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    7   13                                                       
CONECT   13   12   14   35                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   33                                             
CONECT   17   16                                                            
CONECT   18   16   19   20   30                                             
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   41                                                  
CONECT   26   25   27   38                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27   20   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   18   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   16   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   13   36   37                                             
CONECT   36   35   37                                                       
CONECT   37   36    6   35                                                  
CONECT   38   26   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   25   42                                                  
CONECT   42   41                                                            
CONECT   43   40   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47                                                       
CONECT   47   46   39   48   49                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  114    0
END

View in JSmol

Synonyms

Value	Source
13-Hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0,.0,.0,.0,.0,.0,.0,]dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl propanoic acid	Generator

Chemical Formula

C₄₀H₅₃NO₈

Average Mass

675.8630 Da

Monoisotopic Mass

675.37712 Da

IUPAC Name

13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0^{2,16}.0^{3,13}.0^{6,12}.0^{10,12}.0^{19,31}.0^{20,28}.0^{22,26}]dotriaconta-1(18),19,28,30-tetraen-9-yl propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1C2OC22C(CCC3(C)C4(C)C(CC5=C4NC4=CC=C6C(=O)C7C(CC6=C54)C(C)(C)OC7(C)C)CCC23O)OC1C(C)(C)O

InChI Identifier

InChI=1S/C40H53NO8/c1-10-26(42)47-30-32(34(2,3)44)46-25-14-15-37(8)38(9)19(13-16-39(37,45)40(25)33(30)48-40)17-22-27-21-18-23-28(36(6,7)49-35(23,4)5)29(43)20(21)11-12-24(27)41-31(22)38/h11-12,19,23,25,28,30,32-33,41,44-45H,10,13-18H2,1-9H3

InChI Key

QADALVAFWHVSQX-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthofuran
3-alkylindole
Tetralin
Naphthalene
Indole or derivatives
Indole
Aryl alkyl ketone
Aryl ketone
Dioxepane
1,4-dioxepane
Benzenoid
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Pyrrole
Cyclic alcohol
Ketone
Carboxylic acid ester
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	4.85	ChemAxon
pKa (Strongest Acidic)	13.11	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.61 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	181.61 m³·mol⁻¹	ChemAxon
Polarizability	78.13 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	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

162867171

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³¹.0²⁰,²⁸.0²²,²⁶]dotriaconta-1(18),19,28,30-tetraen-9-yl propanoate (NP0250614)

MOL for NP0250614 (13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³¹.0²⁰,²⁸.0²²,²⁶]dotriaconta-1(18),19,28,30-tetraen-9-yl propanoate)

3D MOL for NP0250614 (13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³¹.0²⁰,²⁸.0²²,²⁶]dotriaconta-1(18),19,28,30-tetraen-9-yl propanoate)

3D SDF for NP0250614 (13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³¹.0²⁰,²⁸.0²²,²⁶]dotriaconta-1(18),19,28,30-tetraen-9-yl propanoate)

3D-SDF for NP0250614 (13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³¹.0²⁰,²⁸.0²²,²⁶]dotriaconta-1(18),19,28,30-tetraen-9-yl propanoate)

PDB for NP0250614 (13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³¹.0²⁰,²⁸.0²²,²⁶]dotriaconta-1(18),19,28,30-tetraen-9-yl propanoate)

3D PDB for NP0250614 (13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³¹.0²⁰,²⁸.0²²,²⁶]dotriaconta-1(18),19,28,30-tetraen-9-yl propanoate)

SMILES for NP0250614 (13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³¹.0²⁰,²⁸.0²²,²⁶]dotriaconta-1(18),19,28,30-tetraen-9-yl propanoate)

INCHI for NP0250614 (13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³¹.0²⁰,²⁸.0²²,²⁶]dotriaconta-1(18),19,28,30-tetraen-9-yl propanoate)

Structure for NP0250614 (13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³¹.0²⁰,²⁸.0²²,²⁶]dotriaconta-1(18),19,28,30-tetraen-9-yl propanoate)

3D Structure for NP0250614 (13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³¹.0²⁰,²⁸.0²²,²⁶]dotriaconta-1(18),19,28,30-tetraen-9-yl propanoate)