NP-MRD: Showing NP-Card for 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methyl-2-methylidenebutyl)-18,20-dioxahexacyclo[17.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docosan-22-yl acetate (NP0144174)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-01 23:04:13 UTC

Updated at

2022-09-01 23:04:13 UTC

NP-MRD ID

NP0144174

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methyl-2-methylidenebutyl)-18,20-dioxahexacyclo[17.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docosan-22-yl acetate

Description

7-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methyl-2-methylidenebutyl)-18,20-dioxahexacyclo[17.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]Docosan-22-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methyl-2-methylidenebutyl)-18,20-dioxahexacyclo[17.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docosan-22-yl acetate is found in Ampelozizyphus amazonicus. 7-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methyl-2-methylidenebutyl)-18,20-dioxahexacyclo[17.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]Docosan-22-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191514292D          

 60 67  0  0  0  0            999 V2000
   -3.2605   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907   -0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771   -1.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -1.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547   -2.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -2.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807    0.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -0.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110    0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388   -0.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    0.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1063    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2104    2.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9291    1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925    1.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2885    0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1113    0.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250   -0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844   -0.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0072   -0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4706   -0.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2934   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7569    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6528   -1.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4756   -1.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1893   -1.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5487   -2.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3665   -1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9031   -2.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525   -1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051   -1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297   -1.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9662   -2.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   -1.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012    0.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -1.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -2.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -3.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -2.8257    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 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
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 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  1  0  0  0  0
 40 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 21 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 17 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 12 50  1  0  0  0  0
 16 50  1  0  0  0  0
 50 51  1  0  0  0  0
 13 52  1  0  0  0  0
  9 52  1  0  0  0  0
 52 53  1  0  0  0  0
  7 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 12 56  1  0  0  0  0
  9 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
M  END

     RDKit          3D

132139  0  0  0  0  0  0  0  0999 V2000
    9.6234    0.1599    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5843    0.7780   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    0.5128   -1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3481   -0.2870   -0.8104 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5095   -0.4507   -1.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555   -0.2430   -1.6295 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4195    0.3771   -2.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410    0.2466   -1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -0.7223   -0.8117 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4168   -1.5194   -1.3495 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0873   -2.3330   -0.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5616   -3.6019   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830   -4.5148    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -3.9216   -2.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943   -0.0315    0.3337 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0410    0.9406    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143    0.2175    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -0.9562    0.8429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1368   -0.7355    0.7177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6432   -0.7364    2.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.5844    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    0.5656   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555   -0.4191   -0.4836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5424    0.2444    0.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    0.6654   -0.0460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8158    2.0693   -0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3854    2.5100    1.1361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2817    4.0167    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5357    4.5479    0.7991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840    2.1465    2.2102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7961    2.5254    3.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7137    0.6927    2.2405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9314    0.4909    2.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8697    0.1118    0.8095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0462    0.1136    0.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2008    0.0225   -0.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1742    0.8266    0.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4000    0.7347    0.0222 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8579    2.0814   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5630   -0.3116   -1.0290 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8289   -0.0977   -1.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5444   -0.2185   -2.1207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9835    0.3508   -3.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3412    0.5211   -1.5345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2330    0.2351   -2.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801   -1.7671   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872   -2.3415    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238   -2.7262   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -1.9146    0.0536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1903   -2.2493   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841   -1.4963   -1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -1.4239   -0.4040 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4403   -2.9104   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587    0.5631   -0.3663 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5087    0.2852    0.2631 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9358    1.5372    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2193   -0.6654    1.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6727    1.7668   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1381    3.1236   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6354    1.8401    0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4112    0.3633    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8691   -0.5770    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083    1.4201   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9847   -0.1258   -2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7327   -1.2727   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    1.2365   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403   -0.1408   -2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681   -1.9378   -2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879   -5.2045   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899   -4.0244    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288   -5.1386    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -0.7641    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    1.7564    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    1.5007    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    1.0219    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469   -0.0352    2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -1.8258    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -0.3789    2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -1.7647    2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -0.0099    2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.3257    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262    1.1411   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    1.5854   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    0.4531   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -0.4237   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630    0.3336   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158    2.0466    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892    4.4383    2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902    4.3687    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0522    4.0224    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2664    2.8082    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    2.3158    4.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404    0.1462    2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8548    0.4738    3.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317   -0.9738    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6838   -1.0120   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1288    0.4789    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1119    2.8688   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9394    2.0662   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8482    2.3732   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6275   -1.3418   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5623   -0.3727   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2216   -1.2711   -2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1187   -0.3122   -4.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5539    1.6028   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4582   -0.3122   -3.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826   -1.6165    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -3.2489    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822   -2.7851    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -3.5615   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205   -3.1899   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209   -2.1601   -2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -2.7801    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956   -1.9944   -2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -3.3561   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034   -0.5290   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150   -2.1220   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400   -3.0414    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -3.4909    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136   -3.3531   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145    1.6540   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3188    1.3917    1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425    2.2196    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6475    2.1767    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501   -0.2198    2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2160    1.3329   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4489    3.0291   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7487    3.6972   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0386    3.6730   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4966    2.4961    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2329    2.2159    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    0.8244    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
 59 58  1  0
 58 60  1  0
 58  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 23 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  1
 15 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 55  4  1  0
 54  6  1  0
 10  6  1  0
 52  9  1  0
 52 18  1  0
 49 19  1  0
 34 25  1  0
 44 36  1  0
 59127  1  0
 59128  1  0
 59129  1  0
 58126  1  0
 60130  1  0
 60131  1  0
 60132  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  1
  8 66  1  0
  8 67  1  0
 15 72  1  1
 16 73  1  0
 16 74  1  0
 17 75  1  0
 17 76  1  0
 18 77  1  1
 20 78  1  0
 20 79  1  0
 20 80  1  0
 21 81  1  0
 21 82  1  0
 22 83  1  0
 22 84  1  0
 23 85  1  6
 25 86  1  6
 27 87  1  1
 28 88  1  0
 28 89  1  0
 29 90  1  0
 30 91  1  6
 31 92  1  0
 32 93  1  1
 33 94  1  0
 34 95  1  1
 36 96  1  6
 38 97  1  1
 39 98  1  0
 39 99  1  0
 39100  1  0
 40101  1  1
 41102  1  0
 42103  1  6
 43104  1  0
 44105  1  1
 45106  1  0
 47107  1  0
 47108  1  0
 47109  1  0
 48110  1  0
 48111  1  0
 48112  1  0
 49113  1  1
 50114  1  0
 50115  1  0
 51116  1  0
 51117  1  0
 53118  1  0
 53119  1  0
 53120  1  0
 54121  1  6
 56122  1  0
 56123  1  0
 56124  1  0
 57125  1  0
 10 68  1  6
 13 69  1  0
 13 70  1  0
 13 71  1  0
M  END


  Mrv1533004191514292D          

 60 67  0  0  0  0            999 V2000
   -3.2605   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907   -0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771   -1.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -1.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547   -2.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -2.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807    0.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -0.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110    0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388   -0.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    0.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1063    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2104    2.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9291    1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925    1.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2885    0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1113    0.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250   -0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844   -0.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0072   -0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4706   -0.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2934   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7569    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6528   -1.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4756   -1.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1893   -1.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5487   -2.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3665   -1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9031   -2.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525   -1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051   -1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297   -1.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9662   -2.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   -1.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012    0.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -1.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -2.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -3.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -2.8257    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 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
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 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  1  0  0  0  0
 40 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 21 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 17 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 12 50  1  0  0  0  0
 16 50  1  0  0  0  0
 50 51  1  0  0  0  0
 13 52  1  0  0  0  0
  9 52  1  0  0  0  0
 52 53  1  0  0  0  0
  7 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 12 56  1  0  0  0  0
  9 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0144174

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=C)CC1OC23OCC4(C(CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C(C)(C)C6CCC45C)C2C1(C)O)C3OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O15/c1-20(2)21(3)17-29-43(10,53)36-24-11-12-27-41(8)15-14-28(40(6,7)26(41)13-16-42(27,9)44(24)19-54-45(36,60-29)39(44)56-23(5)47)58-38-35(33(51)31(49)25(18-46)57-38)59-37-34(52)32(50)30(48)22(4)55-37/h20,22,24-39,46,48-53H,3,11-19H2,1-2,4-10H3

> <INCHI_KEY>
CBEZFGCMROLTLX-UHFFFAOYSA-N

> <FORMULA>
C45H72O15

> <MOLECULAR_WEIGHT>
853.056

> <EXACT_MASS>
852.487121618

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
93.61086477492984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methyl-2-methylidenebutyl)-18,20-dioxahexacyclo[17.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docosan-22-yl acetate

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.751081537666665

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.682666159946315

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.08772616268224

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108376939566

> <JCHEM_POLAR_SURFACE_AREA>
223.28999999999996

> <JCHEM_REFRACTIVITY>
211.7086000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methyl-2-methylidenebutyl)-18,20-dioxahexacyclo[17.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docosan-22-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -6.086  -2.408   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.027  -1.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.466   0.186   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.529  -1.648   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.091  -3.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.470  -0.530   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.973  -0.889   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.331  -2.314   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.329  -2.386   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.222  -3.918   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.843  -4.186   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.651  -2.343   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.068  -0.781   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.884   0.534   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.411   0.368   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.062  -1.043   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.598  -1.156   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.927   0.231   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.463   0.118   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.999   0.006   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.670  -1.380   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.206  -1.492   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.071  -0.218   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.400   1.168   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.265   2.442   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.594   3.828   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.459   5.103   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.801   2.330   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.666   3.604   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      15.472   0.944   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.008   0.832   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.607  -0.330   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      15.277  -1.716   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      16.813  -1.829   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.678  -0.555   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      19.214  -0.667   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.080   0.607   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.885  -2.053   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.421  -2.165   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.020  -3.327   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      19.691  -4.713   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      17.484  -3.215   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.619  -4.489   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.805  -2.654   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.210  -3.285   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.427  -4.147   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.269  -2.542   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.404  -3.816   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.868  -3.704   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.197  -2.317   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.390  -3.629   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.539  -0.827   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.226   0.078   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.583   1.388   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.936   1.445   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.996  -3.166   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       3.348  -4.665   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       2.226  -5.719   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       2.578  -7.219   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       0.751  -5.275   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   53                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   52   56                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   50   56                                             
CONECT   13   12   14   52                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   50                                                  
CONECT   17   16   18   19   47                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   44                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   34   43                                                  
CONECT   43   42                                                            
CONECT   44   21   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   17   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   12   16   51                                             
CONECT   51   50                                                            
CONECT   52   13    9   53                                                  
CONECT   53   52    7   54   55                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   12    9   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  134    0
END

View in JSmol

Synonyms

Value	Source
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methyl-2-methylidenebutyl)-18,20-dioxahexacyclo[17.2.1.0,.0,.0,.0,]docosan-22-yl acetic acid	Generator
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methyl-2-methylidenebutyl)-18,20-dioxahexacyclo[17.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docosan-22-yl acetic acid	Generator

Chemical Formula

C₄₅H₇₂O₁₅

Average Mass

853.0560 Da

Monoisotopic Mass

852.48712 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC1OC23OCC4(C(CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C(C)(C)C6CCC45C)C2C1(C)O)C3OC(C)=O

InChI Identifier

InChI=1S/C45H72O15/c1-20(2)21(3)17-29-43(10,53)36-24-11-12-27-41(8)15-14-28(40(6,7)26(41)13-16-42(27,9)44(24)19-54-45(36,60-29)39(44)56-23(5)47)58-38-35(33(51)31(49)25(18-46)57-38)59-37-34(52)32(50)30(48)22(4)55-37/h20,22,24-39,46,48-53H,3,11-19H2,1-2,4-10H3

InChI Key

CBEZFGCMROLTLX-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
Ampelozizyphus amazonicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid ester
15-hydroxysteroid
Hydroxysteroid
Steroid
17-oxasteroid
Naphthopyran
Disaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Furopyran
Ketal
Oxane
Pyran
Furan
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Acetal
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.17	ALOGPS
logP	2.75	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	223.29 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	211.71 m³·mol⁻¹	ChemAxon
Polarizability	93.61 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methyl-2-methylidenebutyl)-18,20-dioxahexacyclo[17.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docosan-22-yl acetate (NP0144174)

MOL for NP0144174 (7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methyl-2-methylidenebutyl)-18,20-dioxahexacyclo[17.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docosan-22-yl acetate)

3D MOL for NP0144174 (7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methyl-2-methylidenebutyl)-18,20-dioxahexacyclo[17.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docosan-22-yl acetate)

3D SDF for NP0144174 (7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methyl-2-methylidenebutyl)-18,20-dioxahexacyclo[17.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docosan-22-yl acetate)

3D-SDF for NP0144174 (7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methyl-2-methylidenebutyl)-18,20-dioxahexacyclo[17.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docosan-22-yl acetate)

PDB for NP0144174 (7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methyl-2-methylidenebutyl)-18,20-dioxahexacyclo[17.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docosan-22-yl acetate)

3D PDB for NP0144174 (7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methyl-2-methylidenebutyl)-18,20-dioxahexacyclo[17.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docosan-22-yl acetate)

SMILES for NP0144174 (7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methyl-2-methylidenebutyl)-18,20-dioxahexacyclo[17.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docosan-22-yl acetate)

INCHI for NP0144174 (7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methyl-2-methylidenebutyl)-18,20-dioxahexacyclo[17.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docosan-22-yl acetate)

Structure for NP0144174 (7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methyl-2-methylidenebutyl)-18,20-dioxahexacyclo[17.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docosan-22-yl acetate)

3D Structure for NP0144174 (7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methyl-2-methylidenebutyl)-18,20-dioxahexacyclo[17.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docosan-22-yl acetate)