NP-MRD: Showing NP-Card for 3-[7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0²,¹⁷.0³,¹⁵.0⁴,¹².0⁷,¹¹.0²⁰,²⁸.0²¹,²⁶.0²⁹,³²]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl]-2-methylprop-2-enoic acid (NP0205093)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 00:55:31 UTC

Updated at

2022-09-05 00:55:31 UTC

NP-MRD ID

NP0205093

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0²,¹⁷.0³,¹⁵.0⁴,¹².0⁷,¹¹.0²⁰,²⁸.0²¹,²⁶.0²⁹,³²]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl]-2-methylprop-2-enoic acid

Description

3-[7,27-Dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0²,¹⁷.0³,¹⁵.0⁴,¹².0⁷,¹¹.0²⁰,²⁸.0²¹,²⁶.0²⁹,³²]Dotriaconta-2(17),18(32),19,21,28-pentaen-9-yl]-2-methylprop-2-enoic acid belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 3-[7,27-Dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0²,¹⁷.0³,¹⁵.0⁴,¹².0⁷,¹¹.0²⁰,²⁸.0²¹,²⁶.0²⁹,³²]Dotriaconta-2(17),18(32),19,21,28-pentaen-9-yl]-2-methylprop-2-enoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161504382D          

 51 59  0  0  0  0            999 V2000
    8.6054   -3.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185   -4.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9708   -5.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1793   -3.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4484   -4.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3410   -5.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5897   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -3.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -3.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653   -4.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956   -3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620   -2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051   -1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -1.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732   -0.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -1.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -2.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -3.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017   -3.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -3.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782   -2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0870   -2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179   -1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1843   -1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6359   -0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093   -0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5474   -1.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9120   -2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2766   -2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0501   -3.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8235   -3.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4589   -2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6812   -3.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2751   -2.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6415   -2.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0517   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3208   -2.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2685   -1.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549   -2.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9811   -2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6940   -3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7945   -2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0816   -1.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3207   -3.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1386   -1.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9339   -2.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4077   -2.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0413   -3.0764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2251   -2.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  0  0  0  0
  8 21  2  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  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 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
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 29 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 37  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 30 47  1  0  0  0  0
 26 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 24 49  2  0  0  0  0
 49 50  1  0  0  0  0
  4 50  1  0  0  0  0
 50 51  1  0  0  0  0
  7 51  2  0  0  0  0
 23 51  1  0  0  0  0
M  END

     RDKit          3D

104112  0  0  0  0  0  0  0  0999 V2000
    1.2351   -3.1338    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -2.3694    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -2.3951   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260   -1.4434    1.8825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8509   -1.9544    1.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -3.0523    2.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156   -0.9000    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349   -0.7316    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    0.4869    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346    1.5034    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249    1.2967    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210    1.9606    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471    1.1032    1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -0.0826    1.3724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    0.0873    0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    1.8830    1.1697 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3123    2.7746    2.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.9126    0.0518 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4505    2.3760   -1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    1.7107   -1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881    0.7060   -0.3507 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6848    1.2912    1.0225 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6561    2.4665    1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    0.2429    2.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867   -0.2273    1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -0.1018    0.5569 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0422    0.8841    0.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374   -1.2582    0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.9848   -1.2113 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3616   -0.3633   -1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5314   -0.8801   -1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7511   -0.0889   -1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7298   -2.2171   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8956   -2.6874   -0.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6359   -3.0014   -0.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9145   -0.0937   -1.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412   -0.2023   -0.4797 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6031   -1.6815   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    3.2666    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6989    0.4555   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6486    1.3279   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0366    0.9531   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9944    1.7573    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2594    1.4732   -2.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2836   -0.3646   -0.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4708   -1.2640   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8816   -1.4864    1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7378   -2.6088   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0065   -1.0040   -0.2256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1395   -1.5714    0.8517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8627   -2.9227    0.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398   -3.8305    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -3.0941    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495   -1.3791   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -3.1188   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -2.6876   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -1.4480    2.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897    2.4337   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    3.8328    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    2.5364    3.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    2.5546    2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687    3.8459    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352    1.7236   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    3.2612   -2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238    1.0914   -2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.3669   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    0.0665   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031    2.8095    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    3.3657    1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962    2.2388    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    0.7272    3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095   -0.6062    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    0.2978    2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720   -1.3099    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579    1.5522   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499   -1.9400   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    0.6623   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5378    0.9967   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6120   -0.3552   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9861   -0.3588   -2.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4140   -3.8041   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2194    0.8972   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561   -0.5802   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952   -2.2991   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -1.7463   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -2.1243    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    4.0365    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090    3.6029   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4120    2.3855   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0096    1.3220    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5430    1.9018    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0922    2.7718   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3658    1.5065   -2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8924    2.5264   -2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7496    0.8481   -2.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5480   -0.7212    2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5776   -2.5327    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0004   -1.5273    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8135   -2.8643   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6284   -2.4869   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0967   -3.4021   -0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5974   -1.3288   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5827   -1.3952    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6973   -3.0682   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  3
  2  4  1  0
  4 14  1  0
 14 15  1  0
 15  7  2  0
  7  5  1  0
  5  6  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 16  1  0
 16 17  1  1
 16 18  1  0
 18 39  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 37  1  0
 37 38  1  6
 37 36  1  0
 36 29  1  0
 29 28  1  0
 28 26  1  0
 26 27  1  1
 26 25  1  0
 25 24  1  0
 24 22  1  0
 22 23  1  6
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 35  1  0
 33 34  2  0
  9 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
  5  4  1  0
 50  8  1  0
 13 14  1  0
 22 16  1  0
 49 40  1  0
 11 15  1  0
 39 12  1  0
 22 21  1  0
 26 37  1  0
  3 54  1  0
  3 55  1  0
  3 56  1  0
  1 52  1  0
  1 53  1  0
  4 57  1  1
 10 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  1
 39 87  1  0
 39 88  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  6
 38 84  1  0
 38 85  1  0
 38 86  1  0
 36 82  1  0
 36 83  1  0
 29 76  1  6
 27 75  1  0
 25 73  1  0
 25 74  1  0
 24 71  1  0
 24 72  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 35 81  1  0
 41 89  1  0
 43 90  1  0
 43 91  1  0
 43 92  1  0
 44 93  1  0
 44 94  1  0
 44 95  1  0
 47 96  1  0
 47 97  1  0
 47 98  1  0
 48 99  1  0
 48100  1  0
 48101  1  0
 49102  1  6
 50103  1  1
 51104  1  0
M  END


  Mrv1533004161504382D          

 51 59  0  0  0  0            999 V2000
    8.6054   -3.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185   -4.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9708   -5.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1793   -3.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4484   -4.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3410   -5.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5897   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -3.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -3.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653   -4.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956   -3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620   -2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051   -1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -1.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732   -0.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -1.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -2.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -3.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017   -3.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -3.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782   -2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0870   -2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179   -1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1843   -1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6359   -0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093   -0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5474   -1.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9120   -2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2766   -2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0501   -3.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8235   -3.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4589   -2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6812   -3.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2751   -2.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6415   -2.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0517   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3208   -2.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2685   -1.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549   -2.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9811   -2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6940   -3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7945   -2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0816   -1.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3207   -3.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1386   -1.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9339   -2.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4077   -2.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0413   -3.0764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2251   -2.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  0  0  0  0
  8 21  2  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  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 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
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 29 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 37  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 30 47  1  0  0  0  0
 26 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 24 49  2  0  0  0  0
 49 50  1  0  0  0  0
  4 50  1  0  0  0  0
 50 51  1  0  0  0  0
  7 51  2  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0205093

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C1N2C3=C(C1=O)C1=C(C=C3C3=C2C2(C)C(C3)CCC3C4(C)CC(OC4(O)CCC23C)C=C(C)C(O)=O)C2=CC(C)(C)OC(C)(C)C2C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H53NO7/c1-20(2)32-35(46)30-29-24(27-19-38(4,5)51-39(6,7)31(27)34(29)45)17-25-26-16-22-11-12-28-40(8,42(22,10)36(26)44(32)33(25)30)13-14-43(49)41(28,9)18-23(50-43)15-21(3)37(47)48/h15,17,19,22-23,28,31-32,34,45,49H,1,11-14,16,18H2,2-10H3,(H,47,48)

> <INCHI_KEY>
ISIUAWYGRFWXQR-UHFFFAOYSA-N

> <FORMULA>
C43H53NO7

> <MOLECULAR_WEIGHT>
695.897

> <EXACT_MASS>
695.382203051

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
81.7154681444228

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0²,¹⁷.0³,¹⁵.0⁴,¹².0⁷,¹¹.0²⁰,²⁸.0²¹,²⁶.0²⁹,³²]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl]-2-methylprop-2-enoic acid

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
6.474779790000001

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.73683689029042

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.527296843983065

> <JCHEM_PKA_STRONGEST_BASIC>
-3.354926549668205

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
196.49630000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0²,¹⁷.0³,¹⁵.0⁴,¹².0⁷,¹¹.0²⁰,²⁸.0²¹,²⁶.0²⁹,³²]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl]-2-methylprop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      16.063  -7.092   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.781  -7.945   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.879  -9.482   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.401  -7.261   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.037  -7.975   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.836  -9.502   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.434  -6.501   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.990  -5.965   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.626  -6.679   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.402  -8.203   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.525  -5.602   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.209  -4.222   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.356  -2.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.819  -3.038   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.990  -1.507   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.342  -2.604   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.135  -4.418   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.988  -5.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.737  -6.597   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.032  -7.239   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.733  -4.447   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.919  -3.464   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.362  -4.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.727  -3.286   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.411  -1.906   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.934  -2.130   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.120  -1.148   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.564  -1.684   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.822  -3.202   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.636  -4.185   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.450  -5.167   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.893  -5.703   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.337  -6.239   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.523  -5.257   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      19.938  -6.740   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      21.047  -5.481   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      21.731  -4.101   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.630  -3.024   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.266  -3.738   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.168  -2.201   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.249  -3.843   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.231  -5.029   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.695  -6.473   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      25.750  -4.772   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      26.286  -3.328   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      26.732  -5.958   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      15.192  -3.649   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.810  -5.140   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.828  -4.363   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      13.144  -5.743   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      11.620  -5.519   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   50                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   51                                                  
CONECT    8    7    9   21                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   11   19   20                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   12    8   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   51                                                  
CONECT   24   23   25   49                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   47                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   39                                                  
CONECT   30   29   31   32   47                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   39                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   29   34   40                                             
CONECT   40   39                                                            
CONECT   41   37   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   30   26   48   49                                             
CONECT   48   47                                                            
CONECT   49   47   24   50                                                  
CONECT   50   49    4   51                                                  
CONECT   51   50    7   23                                                  
MASTER        0    0    0    0    0    0    0    0   51    0  118    0
END

View in JSmol

Synonyms

Value	Source
3-[7,27-Dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0,.0,.0,.0,.0,.0,.0,]dotriaconta-2(17),18(32),19,21,28-pentaen-9-yl]-2-methylprop-2-enoate	Generator
3-[7,27-Dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0²,¹⁷.0³,¹⁵.0⁴,¹².0⁷,¹¹.0²⁰,²⁸.0²¹,²⁶.0²⁹,³²]dotriaconta-2(17),18(32),19,21,28-pentaen-9-yl]-2-methylprop-2-enoate	Generator

Chemical Formula

C₄₃H₅₃NO₇

Average Mass

695.8970 Da

Monoisotopic Mass

695.38220 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=C)C1N2C3=C(C1=O)C1=C(C=C3C3=C2C2(C)C(C3)CCC3C4(C)CC(OC4(O)CCC23C)C=C(C)C(O)=O)C2=CC(C)(C)OC(C)(C)C2C1O

InChI Identifier

InChI=1S/C43H53NO7/c1-20(2)32-35(46)30-29-24(27-19-38(4,5)51-39(6,7)31(27)34(29)45)17-25-26-16-22-11-12-28-40(8,42(22,10)36(26)44(32)33(25)30)13-14-43(49)41(28,9)18-23(50-43)15-21(3)37(47)48/h15,17,19,22-23,28,31-32,34,45,49H,1,11-14,16,18H2,2-10H3,(H,47,48)

InChI Key

ISIUAWYGRFWXQR-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 naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four 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

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
3-alkylindole
Indane
Indole
Indole or derivatives
Pyrrolizine
Aryl ketone
Aryl alkyl ketone
Pyran
Benzenoid
Vinylogous amide
Cyclic alcohol
Heteroaromatic compound
Tetrahydrofuran
Pyrrole
Hemiacetal
Ketone
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Alcohol
Organic oxide
Organonitrogen compound
Organooxygen compound
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	5.9	ALOGPS
logP	6.47	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.53	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	196.5 m³·mol⁻¹	ChemAxon
Polarizability	81.72 Å³	ChemAxon
Number of Rings	9	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

72588199

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0²,¹⁷.0³,¹⁵.0⁴,¹².0⁷,¹¹.0²⁰,²⁸.0²¹,²⁶.0²⁹,³²]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl]-2-methylprop-2-enoic acid (NP0205093)

MOL for NP0205093 (3-[7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0²,¹⁷.0³,¹⁵.0⁴,¹².0⁷,¹¹.0²⁰,²⁸.0²¹,²⁶.0²⁹,³²]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl]-2-methylprop-2-enoic acid)

3D MOL for NP0205093 (3-[7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0²,¹⁷.0³,¹⁵.0⁴,¹².0⁷,¹¹.0²⁰,²⁸.0²¹,²⁶.0²⁹,³²]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl]-2-methylprop-2-enoic acid)

3D SDF for NP0205093 (3-[7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0²,¹⁷.0³,¹⁵.0⁴,¹².0⁷,¹¹.0²⁰,²⁸.0²¹,²⁶.0²⁹,³²]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl]-2-methylprop-2-enoic acid)

3D-SDF for NP0205093 (3-[7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0²,¹⁷.0³,¹⁵.0⁴,¹².0⁷,¹¹.0²⁰,²⁸.0²¹,²⁶.0²⁹,³²]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl]-2-methylprop-2-enoic acid)

PDB for NP0205093 (3-[7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0²,¹⁷.0³,¹⁵.0⁴,¹².0⁷,¹¹.0²⁰,²⁸.0²¹,²⁶.0²⁹,³²]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl]-2-methylprop-2-enoic acid)

3D PDB for NP0205093 (3-[7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0²,¹⁷.0³,¹⁵.0⁴,¹².0⁷,¹¹.0²⁰,²⁸.0²¹,²⁶.0²⁹,³²]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl]-2-methylprop-2-enoic acid)

SMILES for NP0205093 (3-[7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0²,¹⁷.0³,¹⁵.0⁴,¹².0⁷,¹¹.0²⁰,²⁸.0²¹,²⁶.0²⁹,³²]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl]-2-methylprop-2-enoic acid)

INCHI for NP0205093 (3-[7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0²,¹⁷.0³,¹⁵.0⁴,¹².0⁷,¹¹.0²⁰,²⁸.0²¹,²⁶.0²⁹,³²]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl]-2-methylprop-2-enoic acid)

Structure for NP0205093 (3-[7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0²,¹⁷.0³,¹⁵.0⁴,¹².0⁷,¹¹.0²⁰,²⁸.0²¹,²⁶.0²⁹,³²]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl]-2-methylprop-2-enoic acid)

3D Structure for NP0205093 (3-[7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-(prop-1-en-2-yl)-8,24-dioxa-1-azanonacyclo[16.13.1.0²,¹⁷.0³,¹⁵.0⁴,¹².0⁷,¹¹.0²⁰,²⁸.0²¹,²⁶.0²⁹,³²]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl]-2-methylprop-2-enoic acid)