NP-MRD: Showing NP-Card for 7alpha, 12alpha-diacetoxy-14beta, 15beta-epoxy-11beta-hydroxyneotecleani+ (NP0030910)

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Record Information

Version

2.0

Created at

2021-06-19 22:08:24 UTC

Updated at

2021-06-29 23:59:11 UTC

NP-MRD ID

NP0030910

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7alpha, 12alpha-diacetoxy-14beta, 15beta-epoxy-11beta-hydroxyneotecleani+

Provided By

JEOL Database JEOL Logo

Description

(1R,2R,6S,9R,11R,12S,13S,15R,17R,18R,19R,20R)-11-(acetyloxy)-17-(furan-3-yl)-20-hydroxy-8,8,12,18-tetramethyl-4-oxo-7,14-dioxahexacyclo[10.8.0.0²,⁶.0²,⁹.0¹³,¹⁵.0¹³,¹⁸]Icosan-19-yl acetate belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 7alpha, 12alpha-diacetoxy-14beta, 15beta-epoxy-11beta-hydroxyneotecleani+ is found in Turraea wakefieldii. 7alpha, 12alpha-diacetoxy-14beta, 15beta-epoxy-11beta-hydroxyneotecleani+ was first documented in 2003 (Ndung'u, M., et al.). Based on a literature review very few articles have been published on (1R,2R,6S,9R,11R,12S,13S,15R,17R,18R,19R,20R)-11-(acetyloxy)-17-(furan-3-yl)-20-hydroxy-8,8,12,18-tetramethyl-4-oxo-7,14-dioxahexacyclo[10.8.0.0²,⁶.0²,⁹.0¹³,¹⁵.0¹³,¹⁸]Icosan-19-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100083D          

 77 83  0  0  0  0            999 V2000
    2.2247   -0.4452   -4.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -0.0852   -2.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    0.5783   -2.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366   -0.5996   -1.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -0.3357   -0.5889 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9896   -1.4132   -0.0665 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3173   -2.7792   -0.1015 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0931   -4.0791    0.0975 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7488   -4.5364   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571   -4.0890    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632   -5.0418    0.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -4.3769    0.5887 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1222   -4.9323    1.8354 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7747   -4.0847    2.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -4.3906    4.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950   -2.7810    2.3281 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0723   -2.8804    0.7998 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0511   -1.8466    0.2130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4347   -1.9662    0.6401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5204   -2.0648    2.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -0.8255    0.1233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6468   -1.3865   -0.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692   -1.8535    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538   -2.3455    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1916   -1.8814    1.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748   -0.0325   -1.0560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6492   -0.8759   -2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    1.3002   -1.4182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8166    1.1864   -2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9636    1.1409   -3.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110    1.0462   -3.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123    1.0432   -2.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086    1.1417   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    2.2142   -2.0458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2420    1.8743   -1.2431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5377    1.8136    0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    0.5349   -0.5734 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6130   -0.3607    0.1622 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8690    0.2129    1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    0.0142   -4.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -1.5321   -4.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -0.0704   -4.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420    0.6611   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -1.4360   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330   -1.1673    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -2.8739   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126   -3.8278   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -5.5216   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -4.6532   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -5.0274    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -4.0567    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -3.2666    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -4.5846   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524   -5.9872    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550   -4.7531    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025   -2.0057    2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -2.6335    2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -2.1490   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -2.9246    0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -2.0552    2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795   -0.1257    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3851   -2.7519    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5495   -3.1407   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2842   -1.5189   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -1.1401   -2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992   -0.3377   -3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454   -1.8318   -2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    1.7738   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854    1.1672   -4.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9005    0.9808   -4.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5270    1.1683   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    3.2726   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    1.9961   -3.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    2.2412   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    0.1935    2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652   -0.3022    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.2543    1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0
 17 18  1  0  0  0  0
  7 46  1  6  0  0  0
  7  6  1  0  0  0  0
 12 53  1  6  0  0  0
  6  5  1  0  0  0  0
  8  9  1  6  0  0  0
  5 38  1  0  0  0  0
 18 58  1  6  0  0  0
 18 38  1  0  0  0  0
 21 22  1  0  0  0  0
 17 16  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 18 19  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
 38 37  1  0  0  0  0
 26 27  1  6  0  0  0
 26 21  1  0  0  0  0
  8 10  1  0  0  0  0
 21 19  1  0  0  0  0
 38 39  1  1  0  0  0
 26 37  1  0  0  0  0
 19 20  1  0  0  0  0
 12 11  1  0  0  0  0
 22 23  1  0  0  0  0
 11  8  1  0  0  0  0
 23 24  1  0  0  0  0
  8  7  1  0  0  0  0
 23 25  2  0  0  0  0
 37 35  1  0  0  0  0
  7 17  1  0  0  0  0
 37 36  1  1  0  0  0
 35 36  1  0  0  0  0
 17 12  1  0  0  0  0
  5  4  1  0  0  0  0
 35 34  1  0  0  0  0
  4  2  1  0  0  0  0
 34 28  1  0  0  0  0
  2  1  1  0  0  0  0
 28 26  1  0  0  0  0
  2  3  2  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  5 43  1  6  0  0  0
 21 61  1  1  0  0  0
 19 59  1  6  0  0  0
 35 74  1  1  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 28 68  1  1  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 30 69  1  0  0  0  0
 31 70  1  0  0  0  0
 33 71  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
 20 60  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END

     RDKit          3D

 77 83  0  0  0  0  0  0  0  0999 V2000
    2.2247   -0.4452   -4.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -0.0852   -2.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    0.5783   -2.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366   -0.5996   -1.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -0.3357   -0.5889 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9896   -1.4132   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -2.7792   -0.1015 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0931   -4.0791    0.0975 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7488   -4.5364   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571   -4.0890    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632   -5.0418    0.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -4.3769    0.5887 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1222   -4.9323    1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -4.0847    2.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -4.3906    4.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950   -2.7810    2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -2.8804    0.7998 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0511   -1.8466    0.2130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4347   -1.9662    0.6401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5204   -2.0648    2.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -0.8255    0.1233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6468   -1.3865   -0.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692   -1.8535    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538   -2.3455    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1916   -1.8814    1.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748   -0.0325   -1.0560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6492   -0.8759   -2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    1.3002   -1.4182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8166    1.1864   -2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9636    1.1409   -3.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110    1.0462   -3.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123    1.0432   -2.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086    1.1417   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    2.2142   -2.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420    1.8743   -1.2431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5377    1.8136    0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    0.5349   -0.5734 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6130   -0.3607    0.1622 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8690    0.2129    1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    0.0142   -4.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -1.5321   -4.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -0.0704   -4.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420    0.6611   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -1.4360   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330   -1.1673    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -2.8739   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126   -3.8278   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -5.5216   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -4.6532   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -5.0274    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -4.0567    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -3.2666    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -4.5846   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524   -5.9872    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550   -4.7531    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025   -2.0057    2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -2.6335    2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -2.1490   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -2.9246    0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -2.0552    2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795   -0.1257    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3851   -2.7519    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5495   -3.1407   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2842   -1.5189   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -1.1401   -2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992   -0.3377   -3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454   -1.8318   -2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    1.7738   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854    1.1672   -4.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9005    0.9808   -4.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5270    1.1683   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    3.2726   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    1.9961   -3.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    2.2412   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    0.1935    2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652   -0.3022    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.2543    1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0
 17 18  1  0
  7 46  1  6
  7  6  1  0
 12 53  1  6
  6  5  1  0
  8  9  1  6
  5 38  1  0
 18 58  1  6
 18 38  1  0
 21 22  1  0
 17 16  1  1
 28 29  1  0
 29 30  1  0
 16 14  1  0
 14 13  1  0
 13 12  1  0
 18 19  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 29  2  0
 38 37  1  0
 26 27  1  6
 26 21  1  0
  8 10  1  0
 21 19  1  0
 38 39  1  1
 26 37  1  0
 19 20  1  0
 12 11  1  0
 22 23  1  0
 11  8  1  0
 23 24  1  0
  8  7  1  0
 23 25  2  0
 37 35  1  0
  7 17  1  0
 37 36  1  1
 35 36  1  0
 17 12  1  0
  5  4  1  0
 35 34  1  0
  4  2  1  0
 34 28  1  0
  2  1  1  0
 28 26  1  0
  2  3  2  0
 16 56  1  0
 16 57  1  0
 13 54  1  0
 13 55  1  0
  6 44  1  0
  6 45  1  0
  5 43  1  6
 21 61  1  1
 19 59  1  6
 35 74  1  1
 34 72  1  0
 34 73  1  0
 28 68  1  1
  9 47  1  0
  9 48  1  0
  9 49  1  0
 30 69  1  0
 31 70  1  0
 33 71  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 39 75  1  0
 39 76  1  0
 39 77  1  0
 20 60  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END


  Mrv1652306202100083D          

 77 83  0  0  0  0            999 V2000
    2.2247   -0.4452   -4.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -0.0852   -2.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    0.5783   -2.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366   -0.5996   -1.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -0.3357   -0.5889 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9896   -1.4132   -0.0665 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3173   -2.7792   -0.1015 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0931   -4.0791    0.0975 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7488   -4.5364   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571   -4.0890    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632   -5.0418    0.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -4.3769    0.5887 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1222   -4.9323    1.8354 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7747   -4.0847    2.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -4.3906    4.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950   -2.7810    2.3281 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0723   -2.8804    0.7998 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0511   -1.8466    0.2130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4347   -1.9662    0.6401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5204   -2.0648    2.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -0.8255    0.1233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6468   -1.3865   -0.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692   -1.8535    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538   -2.3455    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1916   -1.8814    1.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748   -0.0325   -1.0560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6492   -0.8759   -2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    1.3002   -1.4182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8166    1.1864   -2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9636    1.1409   -3.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110    1.0462   -3.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123    1.0432   -2.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086    1.1417   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    2.2142   -2.0458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2420    1.8743   -1.2431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5377    1.8136    0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    0.5349   -0.5734 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6130   -0.3607    0.1622 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8690    0.2129    1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    0.0142   -4.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -1.5321   -4.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -0.0704   -4.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420    0.6611   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -1.4360   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330   -1.1673    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -2.8739   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126   -3.8278   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -5.5216   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -4.6532   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -5.0274    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -4.0567    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -3.2666    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -4.5846   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524   -5.9872    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550   -4.7531    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025   -2.0057    2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -2.6335    2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -2.1490   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -2.9246    0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -2.0552    2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795   -0.1257    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3851   -2.7519    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5495   -3.1407   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2842   -1.5189   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -1.1401   -2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992   -0.3377   -3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454   -1.8318   -2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    1.7738   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854    1.1672   -4.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9005    0.9808   -4.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5270    1.1683   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    3.2726   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    1.9961   -3.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    2.2412   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    0.1935    2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652   -0.3022    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.2543    1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0
 17 18  1  0  0  0  0
  7 46  1  6  0  0  0
  7  6  1  0  0  0  0
 12 53  1  6  0  0  0
  6  5  1  0  0  0  0
  8  9  1  6  0  0  0
  5 38  1  0  0  0  0
 18 58  1  6  0  0  0
 18 38  1  0  0  0  0
 21 22  1  0  0  0  0
 17 16  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 18 19  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
 38 37  1  0  0  0  0
 26 27  1  6  0  0  0
 26 21  1  0  0  0  0
  8 10  1  0  0  0  0
 21 19  1  0  0  0  0
 38 39  1  1  0  0  0
 26 37  1  0  0  0  0
 19 20  1  0  0  0  0
 12 11  1  0  0  0  0
 22 23  1  0  0  0  0
 11  8  1  0  0  0  0
 23 24  1  0  0  0  0
  8  7  1  0  0  0  0
 23 25  2  0  0  0  0
 37 35  1  0  0  0  0
  7 17  1  0  0  0  0
 37 36  1  1  0  0  0
 35 36  1  0  0  0  0
 17 12  1  0  0  0  0
  5  4  1  0  0  0  0
 35 34  1  0  0  0  0
  4  2  1  0  0  0  0
 34 28  1  0  0  0  0
  2  1  1  0  0  0  0
 28 26  1  0  0  0  0
  2  3  2  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  5 43  1  6  0  0  0
 21 61  1  1  0  0  0
 19 59  1  6  0  0  0
 35 74  1  1  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 28 68  1  1  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 30 69  1  0  0  0  0
 31 70  1  0  0  0  0
 33 71  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
 20 60  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030910

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@]([H])(C3=C([H])OC([H])=C3[H])C([H])([H])[C@@]3([H])O[C@@]23[C@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]3([H])C(O[C@@]4([H])C([H])([H])C(=O)C([H])([H])[C@@]34[C@@]12[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O9/c1-14(31)36-20-11-19-26(3,4)38-21-9-17(33)12-29(19,21)24-23(34)25(37-15(2)32)27(5)18(16-7-8-35-13-16)10-22-30(27,39-22)28(20,24)6/h7-8,13,18-25,34H,9-12H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25-,27+,28+,29+,30+/m0/s1

> <INCHI_KEY>
NXEBMWBWAZIYEA-GQMYCMBCSA-N

> <FORMULA>
C30H38O9

> <MOLECULAR_WEIGHT>
542.625

> <EXACT_MASS>
542.251582804

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.19284331325364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,6S,9R,11R,12S,13S,15R,17R,18R,19R,20R)-11-(acetyloxy)-17-(furan-3-yl)-20-hydroxy-8,8,12,18-tetramethyl-4-oxo-7,14-dioxahexacyclo[10.8.0.0^{2,6}.0^{2,9}.0^{13,15}.0^{13,18}]icosan-19-yl acetate

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
1.4354976506666668

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.390700669208204

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.857361993590771

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8391811736683183

> <JCHEM_POLAR_SURFACE_AREA>
124.8

> <JCHEM_REFRACTIVITY>
134.3238

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6S,9R,11R,12S,13S,15R,17R,18R,19R,20R)-11-(acetyloxy)-17-(furan-3-yl)-20-hydroxy-8,8,12,18-tetramethyl-4-oxo-7,14-dioxahexacyclo[10.8.0.0^{2,6}.0^{2,9}.0^{13,15}.0^{13,18}]icosan-19-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 83  0  0  0  0  0  0  0  0999 V2000
    2.2247   -0.4452   -4.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -0.0852   -2.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    0.5783   -2.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366   -0.5996   -1.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -0.3357   -0.5889 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9896   -1.4132   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -2.7792   -0.1015 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0931   -4.0791    0.0975 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7488   -4.5364   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571   -4.0890    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632   -5.0418    0.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -4.3769    0.5887 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1222   -4.9323    1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -4.0847    2.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -4.3906    4.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950   -2.7810    2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -2.8804    0.7998 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0511   -1.8466    0.2130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4347   -1.9662    0.6401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5204   -2.0648    2.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -0.8255    0.1233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6468   -1.3865   -0.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692   -1.8535    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538   -2.3455    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1916   -1.8814    1.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6492   -0.8759   -2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    1.3002   -1.4182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8166    1.1864   -2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9636    1.1409   -3.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110    1.0462   -3.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123    1.0432   -2.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086    1.1417   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    2.2142   -2.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420    1.8743   -1.2431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5377    1.8136    0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    0.5349   -0.5734 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6130   -0.3607    0.1622 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8690    0.2129    1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    0.0142   -4.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -1.5321   -4.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -0.0704   -4.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420    0.6611   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -1.4360   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330   -1.1673    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -2.8739   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126   -3.8278   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -5.5216   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -4.6532   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -5.0274    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -4.0567    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -3.2666    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -4.5846   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524   -5.9872    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550   -4.7531    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025   -2.0057    2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -2.6335    2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -2.1490   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -2.9246    0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -2.0552    2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795   -0.1257    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3851   -2.7519    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5495   -3.1407   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2842   -1.5189   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -1.1401   -2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992   -0.3377   -3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454   -1.8318   -2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    1.7738   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854    1.1672   -4.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9005    0.9808   -4.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5270    1.1683   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    3.2726   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    1.9961   -3.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    2.2412   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    0.1935    2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652   -0.3022    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.2543    1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0
 17 18  1  0
  7 46  1  6
  7  6  1  0
 12 53  1  6
  6  5  1  0
  8  9  1  6
  5 38  1  0
 18 58  1  6
 18 38  1  0
 21 22  1  0
 17 16  1  1
 28 29  1  0
 29 30  1  0
 16 14  1  0
 14 13  1  0
 13 12  1  0
 18 19  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 29  2  0
 38 37  1  0
 26 27  1  6
 26 21  1  0
  8 10  1  0
 21 19  1  0
 38 39  1  1
 26 37  1  0
 19 20  1  0
 12 11  1  0
 22 23  1  0
 11  8  1  0
 23 24  1  0
  8  7  1  0
 23 25  2  0
 37 35  1  0
  7 17  1  0
 37 36  1  1
 35 36  1  0
 17 12  1  0
  5  4  1  0
 35 34  1  0
  4  2  1  0
 34 28  1  0
  2  1  1  0
 28 26  1  0
  2  3  2  0
 16 56  1  0
 16 57  1  0
 13 54  1  0
 13 55  1  0
  6 44  1  0
  6 45  1  0
  5 43  1  6
 21 61  1  1
 19 59  1  6
 35 74  1  1
 34 72  1  0
 34 73  1  0
 28 68  1  1
  9 47  1  0
  9 48  1  0
  9 49  1  0
 30 69  1  0
 31 70  1  0
 33 71  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 39 75  1  0
 39 76  1  0
 39 77  1  0
 20 60  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.225  -0.445  -4.277  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.631  -0.085  -2.881  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.615   0.578  -2.595  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.737  -0.600  -1.993  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.994  -0.336  -0.589  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.990  -1.413  -0.067  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.317  -2.779  -0.102  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.093  -4.079   0.098  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.749  -4.536  -1.214  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.157  -4.089   1.194  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.063  -5.042   0.425  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.780  -4.377   0.589  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.122  -4.932   1.835  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.775  -4.085   2.881  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.838  -4.391   4.066  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.295  -2.781   2.328  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.072  -2.880   0.800  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.051  -1.847   0.213  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.435  -1.966   0.640  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.520  -2.065   2.058  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.379  -0.826   0.123  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.647  -1.387  -0.300  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.469  -1.853   0.676  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.754  -2.345   0.085  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.192  -1.881   1.867  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.775  -0.033  -1.056  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.649  -0.876  -2.353  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.569   1.300  -1.418  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.817   1.186  -2.241  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.964   1.141  -3.660  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.311   1.046  -3.916  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.012   1.043  -2.756  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.109   1.142  -1.751  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.468   2.214  -2.046  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.242   1.874  -1.243  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.538   1.814   0.133  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.423   0.535  -0.573  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.613  -0.361   0.162  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.869   0.213   1.586  0.00  0.00           C+0
HETATM   40  H   UNK     0       1.261   0.014  -4.512  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.168  -1.532  -4.378  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.974  -0.070  -4.981  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.442   0.661  -0.486  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.876  -1.436  -0.710  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.333  -1.167   0.943  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.945  -2.874  -1.135  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.513  -3.828  -1.550  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.215  -5.522  -1.095  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.005  -4.653  -2.011  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.725  -5.027   1.167  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.733  -4.057   2.199  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.869  -3.267   1.077  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.189  -4.585  -0.310  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.352  -5.987   2.003  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.955  -4.753   1.852  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.703  -2.006   2.811  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.335  -2.634   2.613  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.015  -2.149  -0.834  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.809  -2.925   0.258  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.473  -2.055   2.307  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.579  -0.126   0.947  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.385  -2.752   0.881  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.550  -3.141  -0.636  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.284  -1.519  -0.393  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.633  -1.140  -2.754  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.099  -0.338  -3.132  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.145  -1.832  -2.235  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.873   1.774  -0.471  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.185   1.167  -4.409  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.901   0.981  -4.820  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.527   1.168  -0.754  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.732   3.273  -1.951  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.290   1.996  -3.103  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.708   2.241  -1.590  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.039   0.194   2.197  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.665  -0.302   2.123  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.212   1.254   1.544  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   38    4   43                                             
CONECT    6    7    5   44   45                                             
CONECT    7   46    6    8   17                                             
CONECT    8    9   10   11    7                                             
CONECT    9    8   47   48   49                                             
CONECT   10    8   50   51   52                                             
CONECT   11   12    8                                                       
CONECT   12   53   13   11   17                                             
CONECT   13   14   12   54   55                                             
CONECT   14   15   16   13                                                  
CONECT   15   14                                                            
CONECT   16   17   14   56   57                                             
CONECT   17   18   16    7   12                                             
CONECT   18   17   58   38   19                                             
CONECT   19   18   21   20   59                                             
CONECT   20   19   60                                                       
CONECT   21   22   26   19   61                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   62   63   64                                             
CONECT   25   23                                                            
CONECT   26   27   21   37   28                                             
CONECT   27   26   65   66   67                                             
CONECT   28   29   34   26   68                                             
CONECT   29   28   30   33                                                  
CONECT   30   29   31   69                                                  
CONECT   31   30   32   70                                                  
CONECT   32   31   33                                                       
CONECT   33   32   29   71                                                  
CONECT   34   35   28   72   73                                             
CONECT   35   37   36   34   74                                             
CONECT   36   37   35                                                       
CONECT   37   38   26   35   36                                             
CONECT   38    5   18   37   39                                             
CONECT   39   38   75   76   77                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   39                                                            
CONECT   76   39                                                            
CONECT   77   39                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  166    0
END

RDKit          3D

77 83  0  0  0  0  0  0  0  0999 V2000
    2.2247   -0.4452   -4.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -0.0852   -2.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    0.5783   -2.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366   -0.5996   -1.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -0.3357   -0.5889 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9896   -1.4132   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -2.7792   -0.1015 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0931   -4.0791    0.0975 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7488   -4.5364   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571   -4.0890    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632   -5.0418    0.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -4.3769    0.5887 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1222   -4.9323    1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -4.0847    2.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -4.3906    4.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950   -2.7810    2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -2.8804    0.7998 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0511   -1.8466    0.2130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4347   -1.9662    0.6401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5204   -2.0648    2.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -0.8255    0.1233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6468   -1.3865   -0.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692   -1.8535    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538   -2.3455    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1916   -1.8814    1.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748   -0.0325   -1.0560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6492   -0.8759   -2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    1.3002   -1.4182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8166    1.1864   -2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9636    1.1409   -3.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110    1.0462   -3.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123    1.0432   -2.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086    1.1417   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    2.2142   -2.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420    1.8743   -1.2431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5377    1.8136    0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    0.5349   -0.5734 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6130   -0.3607    0.1622 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8690    0.2129    1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    0.0142   -4.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -1.5321   -4.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736   -0.0704   -4.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420    0.6611   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -1.4360   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330   -1.1673    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -2.8739   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126   -3.8278   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -5.5216   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -4.6532   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -5.0274    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -4.0567    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -3.2666    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -4.5846   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524   -5.9872    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550   -4.7531    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025   -2.0057    2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -2.6335    2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -2.1490   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -2.9246    0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -2.0552    2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795   -0.1257    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3851   -2.7519    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5495   -3.1407   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2842   -1.5189   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -1.1401   -2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992   -0.3377   -3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454   -1.8318   -2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    1.7738   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854    1.1672   -4.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9005    0.9808   -4.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5270    1.1683   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    3.2726   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    1.9961   -3.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    2.2412   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    0.1935    2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652   -0.3022    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.2543    1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0
 17 18  1  0
  7 46  1  6
  7  6  1  0
 12 53  1  6
  6  5  1  0
  8  9  1  6
  5 38  1  0
 18 58  1  6
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 21 22  1  0
 17 16  1  1
 28 29  1  0
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  8 10  1  0
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  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,2R,6S,9R,11R,12S,13S,15R,17R,18R,19R,20R)-11-(Acetyloxy)-17-(furan-3-yl)-20-hydroxy-8,8,12,18-tetramethyl-4-oxo-7,14-dioxahexacyclo[10.8.0.0,.0,.0,.0,]icosan-19-yl acetic acid	Generator

Chemical Formula

C₃₀H₃₈O₉

Average Mass

542.6250 Da

Monoisotopic Mass

542.25158 Da

IUPAC Name

(1R,2R,6S,9R,11R,12S,13S,15R,17R,18R,19R,20R)-11-(acetyloxy)-17-(furan-3-yl)-20-hydroxy-8,8,12,18-tetramethyl-4-oxo-7,14-dioxahexacyclo[10.8.0.0^{2,6}.0^{2,9}.0^{13,15}.0^{13,18}]icosan-19-yl acetate

Traditional Name

(1R,2R,6S,9R,11R,12S,13S,15R,17R,18R,19R,20R)-11-(acetyloxy)-17-(furan-3-yl)-20-hydroxy-8,8,12,18-tetramethyl-4-oxo-7,14-dioxahexacyclo[10.8.0.0^{2,6}.0^{2,9}.0^{13,15}.0^{13,18}]icosan-19-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@]([H])(C3=C([H])OC([H])=C3[H])C([H])([H])[C@@]3([H])O[C@@]23[C@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]3([H])C(O[C@@]4([H])C([H])([H])C(=O)C([H])([H])[C@@]34[C@@]12[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H38O9/c1-14(31)36-20-11-19-26(3,4)38-21-9-17(33)12-29(19,21)24-23(34)25(37-15(2)32)27(5)18(16-7-8-35-13-16)10-22-30(27,39-22)28(20,24)6/h7-8,13,18-25,34H,9-12H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25-,27+,28+,29+,30+/m0/s1

InChI Key

NXEBMWBWAZIYEA-GQMYCMBCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Turraea wakefieldii	JEOL database	Ndung'u, M., et al, Phytochemistry 64, 817 (2003)

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Dicarboxylic acid or derivatives
Oxane
Pyran
Cyclic alcohol
Furan
Heteroaromatic compound
Tetrahydrofuran
Ketone
Carboxylic acid ester
Secondary alcohol
Cyclic ketone
Ether
Oxirane
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.17	ALOGPS
logP	1.44	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	124.8 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.32 m³·mol⁻¹	ChemAxon
Polarizability	56.19 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10186450

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12116649

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ndung'u, M., et al. (2003). Ndung'u, M., et al, Phytochemistry 64, 817 (2003). Phytochem..

Showing NP-Card for 7alpha, 12alpha-diacetoxy-14beta, 15beta-epoxy-11beta-hydroxyneotecleani+ (NP0030910)

MOL for NP0030910 ( 7alpha, 12alpha-diacetoxy-14beta, 15beta-epoxy-11beta-hydroxyneotecleani+)

3D MOL for NP0030910 ( 7alpha, 12alpha-diacetoxy-14beta, 15beta-epoxy-11beta-hydroxyneotecleani+)

3D SDF for NP0030910 ( 7alpha, 12alpha-diacetoxy-14beta, 15beta-epoxy-11beta-hydroxyneotecleani+)

3D-SDF for NP0030910 ( 7alpha, 12alpha-diacetoxy-14beta, 15beta-epoxy-11beta-hydroxyneotecleani+)

PDB for NP0030910 ( 7alpha, 12alpha-diacetoxy-14beta, 15beta-epoxy-11beta-hydroxyneotecleani+)

3D PDB for NP0030910 ( 7alpha, 12alpha-diacetoxy-14beta, 15beta-epoxy-11beta-hydroxyneotecleani+)

SMILES for NP0030910 ( 7alpha, 12alpha-diacetoxy-14beta, 15beta-epoxy-11beta-hydroxyneotecleani+)

INCHI for NP0030910 ( 7alpha, 12alpha-diacetoxy-14beta, 15beta-epoxy-11beta-hydroxyneotecleani+)

Structure for NP0030910 ( 7alpha, 12alpha-diacetoxy-14beta, 15beta-epoxy-11beta-hydroxyneotecleani+)

3D Structure for NP0030910 ( 7alpha, 12alpha-diacetoxy-14beta, 15beta-epoxy-11beta-hydroxyneotecleani+)