NP-MRD: Showing NP-Card for 22-ethyl-7,11,15-trihydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione (NP0306793)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 23:30:07 UTC

Updated at

2022-09-10 23:30:08 UTC

NP-MRD ID

NP0306793

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22-ethyl-7,11,15-trihydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione

Description

22-Ethyl-7,11,15-trihydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]Nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 22-ethyl-7,11,15-trihydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione is found in Kitasatospora aureofaciens. 22-Ethyl-7,11,15-trihydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]Nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121513292D          

 54 56  0  0  0  0            999 V2000
    5.0359    3.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076    3.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3792    2.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0509    2.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719    1.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6436    1.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645    0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152    0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9869    0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9079   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5796   -1.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1572   -1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0782   -1.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7499   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6708   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005   -1.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4855   -0.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1422    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915    0.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841   -1.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618   -1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -3.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023   -3.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -4.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -2.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097   -2.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -4.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083   -2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -3.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380   -1.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -1.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -0.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974    0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    1.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1271    1.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062    2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9569    3.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495    1.7099    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  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 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
 24 22  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 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
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 49 48  1  4  0  0  0
 49 50  2  0  0  0  0
 51 50  1  4  0  0  0
 51 52  2  0  0  0  0
  3 52  1  0  0  0  0
 20 53  1  0  0  0  0
  6 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

126128  0  0  0  0  0  0  0  0999 V2000
   -3.0280   -5.2473    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -4.8509    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372   -3.8109    0.3478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5850   -4.3662   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682   -5.5115   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   -5.9311   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -5.1069    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -4.1466   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024   -3.7602   -0.0340 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5188   -4.6085    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -2.2979    0.2830 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3688   -1.6544   -0.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415   -1.7051    0.5199 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6511   -1.6084    1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317   -0.4633   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0393   -0.4105   -1.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    0.6959    0.1811 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8186    0.3092    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6977    1.5557    1.1920 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3867    1.0838    1.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820    2.9949    0.7502 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8606    3.4879    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093    3.2054   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326    2.6231   -1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999    4.0906    0.2841 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9562    5.3185    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632    4.6021   -0.8569 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2119    4.9732   -1.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561    3.6383   -1.2423 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7079    4.1283   -2.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    3.4675   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240    4.0354    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    4.1259   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452    5.2840   -1.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1813    3.1246   -1.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124    1.8768   -1.5532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6201    1.7678   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3443    0.4444   -0.4141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2435    0.3258   -1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1582    1.5307   -1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8749    1.5843   -0.3451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3629    1.3824   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4529    0.4844    0.5735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0402    0.8161    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6386   -0.2739    2.9216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2061   -1.5814    2.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1602    0.0303    4.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056    0.3397    0.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629   -0.6199   -0.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -0.2864   -0.4302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3272   -1.5391   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727   -2.6570    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359    0.7341   -1.4767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5867    0.0693   -2.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842   -5.1151   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157   -4.6247    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -6.3230    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613   -5.7633    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548   -4.3776    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -3.4977    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -3.8300   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697   -6.1926   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956   -6.9698    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305   -5.1600    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591   -3.2562   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767   -4.5219   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982   -3.9085   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -5.6669    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -4.5908    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -4.2258    2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352   -2.1871    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -2.1712   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1997   -2.4432    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017   -0.8092    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0164   -2.5507    2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466   -1.4278    2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162    1.3664   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0255    0.7240    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9873   -0.8025    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6435    0.7249    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556    1.5788    2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1547    1.0668    2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    3.6216    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    3.3890   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0350    4.5599    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    2.9248    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503    3.6320    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    5.1580    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    5.5969    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673    6.1977    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    5.5365   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635    4.2665   -2.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473    2.6682   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319    4.5000   -3.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438    4.9999   -2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249    3.3088   -3.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    2.7932    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    4.4937    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746    1.6455   -2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3617    2.5734   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289    1.7748    0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8825   -0.5866   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130    0.1182   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5823    2.4296   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8499    1.3620   -2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7236    2.5728    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5214    1.0232   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9292    2.3354   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8043    0.5964    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9739   -0.4753    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6723    1.7907    2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1458    0.8935    1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5567   -0.3831    2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4648   -1.9311    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1326   -1.3535    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3423   -2.3298    3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3150    0.9889    4.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    0.1172    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -1.4085   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470   -1.8107   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412   -2.2976    1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -3.0585   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095    1.0587   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    0.9317   -3.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436   -0.5741   -3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026   -0.3884   -2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 52  1  0
 52 51  1  0
 51 50  1  0
 50 49  1  0
 38 49  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 43 48  1  0
 38 37  1  0
 37 36  1  0
 36 35  1  0
 35 33  1  0
 33 34  2  0
 33 32  1  0
 32 31  2  0
 31 29  1  0
 29 30  1  0
 29 27  1  0
 27 28  1  0
 27 25  1  0
 25 26  1  0
 25 23  1  0
 23 24  2  0
 23 21  1  0
 21 22  1  0
 21 19  1  0
 19 20  1  0
 19 17  1  0
 17 18  1  0
 17 15  1  0
 15 16  2  0
 15 13  1  0
 13 14  1  0
 13 11  1  0
 11 12  1  0
 11  9  1  0
  9 10  1  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
 36 53  1  0
 53 54  1  0
  4  3  1  0
 53 50  1  0
 48 38  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  1
 52121  1  0
 52122  1  0
 51119  1  0
 51120  1  0
 50118  1  1
 39102  1  0
 39103  1  0
 40104  1  0
 40105  1  0
 41106  1  1
 42107  1  0
 42108  1  0
 42109  1  0
 43110  1  6
 44111  1  0
 44112  1  0
 45113  1  1
 46114  1  0
 46115  1  0
 46116  1  0
 47117  1  0
 37100  1  0
 37101  1  0
 36 99  1  6
 32 98  1  0
 31 97  1  0
 29 93  1  6
 30 94  1  0
 30 95  1  0
 30 96  1  0
 27 91  1  1
 28 92  1  0
 25 87  1  1
 26 88  1  0
 26 89  1  0
 26 90  1  0
 21 83  1  1
 22 84  1  0
 22 85  1  0
 22 86  1  0
 19 81  1  1
 20 82  1  0
 17 77  1  6
 18 78  1  0
 18 79  1  0
 18 80  1  0
 13 73  1  6
 14 74  1  0
 14 75  1  0
 14 76  1  0
 11 71  1  1
 12 72  1  0
  9 67  1  6
 10 68  1  0
 10 69  1  0
 10 70  1  0
  8 65  1  0
  8 66  1  0
  7 64  1  0
  6 63  1  0
  5 62  1  0
  4 61  1  0
 53123  1  1
 54124  1  0
 54125  1  0
 54126  1  0
M  END


  Mrv0541 04121513292D          

 54 56  0  0  0  0            999 V2000
    5.0359    3.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076    3.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3792    2.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0509    2.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719    1.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6436    1.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645    0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152    0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9869    0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9079   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5796   -1.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1572   -1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0782   -1.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7499   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6708   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005   -1.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4855   -0.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1422    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915    0.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841   -1.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618   -1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -3.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023   -3.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -4.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -2.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097   -2.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -4.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083   -2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -3.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380   -1.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -1.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -0.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974    0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    1.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1271    1.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062    2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9569    3.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495    1.7099    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  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 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
 24 22  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 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
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 49 48  1  4  0  0  0
 49 50  2  0  0  0  0
 51 50  1  4  0  0  0
 51 52  2  0  0  0  0
  3 52  1  0  0  0  0
 20 53  1  0  0  0  0
  6 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306793

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CCC2OC3(CCC(C)C(CC(C)O)O3)CC(OC(=O)C=CC(C)C(O)C(C)C(=O)C(C)C(O)C(C)C(=O)C(C)C(O)C(C)CC=CC=C1)C2C

> <INCHI_IDENTIFIER>
InChI=1S/C44H72O10/c1-11-34-16-14-12-13-15-26(3)39(47)30(7)41(49)32(9)43(51)33(10)42(50)31(8)40(48)27(4)17-20-38(46)52-37-24-44(53-35(19-18-34)29(37)6)22-21-25(2)36(54-44)23-28(5)45/h12-14,16-17,20,25-37,39-40,43,45,47-48,51H,11,15,18-19,21-24H2,1-10H3

> <INCHI_KEY>
NLTVXGAGXODEBS-UHFFFAOYSA-N

> <FORMULA>
C44H72O10

> <MOLECULAR_WEIGHT>
761.05

> <EXACT_MASS>
760.512548518

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
87.21937237317658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-ethyl-7,11,15-trihydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
7.898853739333329

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.426403767496002

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.943636550202061

> <JCHEM_PKA_STRONGEST_BASIC>
-2.545429960303193

> <JCHEM_POLAR_SURFACE_AREA>
159.82000000000002

> <JCHEM_REFRACTIVITY>
213.12760000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22-ethyl-7,11,15-trihydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       9.400   7.152   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.654   6.258   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.507   4.725   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.908   5.363   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.162   4.469   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.014   2.936   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.268   2.042   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.120   0.509   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.522   1.148   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.776   0.254   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.628  -1.279   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.882  -2.173   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.227  -1.918   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.079  -3.451   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.333  -4.345   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.186  -5.878   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.734  -3.706   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      13.973  -1.024   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.719  -0.130   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.465   0.765   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.064   0.126   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.917  -1.407   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.170  -2.301   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.515  -2.046   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.368  -3.579   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.966  -4.217   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.713  -3.323   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.819  -5.750   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.073  -6.644   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.418  -6.389   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.270  -7.922   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.164  -5.495   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.311  -3.962   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.763  -6.133   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.615  -7.666   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.509  -5.239   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.107  -5.878   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.656  -3.706   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.402  -2.812   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.058  -3.068   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.804  -2.173   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.205  -1.535   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.951  -0.640   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.606  -0.896   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.860  -1.790   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.754   0.637   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.500   1.531   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.155   1.276   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.303   2.809   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.704   3.447   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.852   4.980   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.253   5.619   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.613   2.298   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.359   3.192   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   52                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   53                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   18   19                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13    8                                                       
CONECT   19    8   20                                                       
CONECT   20   19   21   53                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51    3                                                       
CONECT   53   20    6   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₇₂O₁₀

Average Mass

761.0500 Da

Monoisotopic Mass

760.51255 Da

IUPAC Name

22-ethyl-7,11,15-trihydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione

Traditional Name

22-ethyl-7,11,15-trihydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione

CAS Registry Number

Not Available

SMILES

CCC1CCC2OC3(CCC(C)C(CC(C)O)O3)CC(OC(=O)C=CC(C)C(O)C(C)C(=O)C(C)C(O)C(C)C(=O)C(C)C(O)C(C)CC=CC=C1)C2C

InChI Identifier

InChI=1S/C44H72O10/c1-11-34-16-14-12-13-15-26(3)39(47)30(7)41(49)32(9)43(51)33(10)42(50)31(8)40(48)27(4)17-20-38(46)52-37-24-44(53-35(19-18-34)29(37)6)22-21-25(2)36(54-44)23-28(5)45/h12-14,16-17,20,25-37,39-40,43,45,47-48,51H,11,15,18-19,21-24H2,1-10H3

InChI Key

NLTVXGAGXODEBS-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
Kitasatospora aureofaciens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Ketal
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Monocarboxylic acid or derivatives
Polyol
Alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.01	ALOGPS
logP	7.9	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.94	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	213.13 m³·mol⁻¹	ChemAxon
Polarizability	87.22 Å³	ChemAxon
Number of Rings	3	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

73156261

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 22-ethyl-7,11,15-trihydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione (NP0306793)

MOL for NP0306793 (22-ethyl-7,11,15-trihydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione)

3D MOL for NP0306793 (22-ethyl-7,11,15-trihydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione)

3D SDF for NP0306793 (22-ethyl-7,11,15-trihydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione)

3D-SDF for NP0306793 (22-ethyl-7,11,15-trihydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione)

PDB for NP0306793 (22-ethyl-7,11,15-trihydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione)

3D PDB for NP0306793 (22-ethyl-7,11,15-trihydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione)

SMILES for NP0306793 (22-ethyl-7,11,15-trihydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione)

INCHI for NP0306793 (22-ethyl-7,11,15-trihydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione)

Structure for NP0306793 (22-ethyl-7,11,15-trihydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione)

3D Structure for NP0306793 (22-ethyl-7,11,15-trihydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione)