NP-MRD: Showing NP-Card for (1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23s,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-22-yl acetate (NP0312231)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 08:50:53 UTC

Updated at

2022-09-11 08:50:54 UTC

NP-MRD ID

NP0312231

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23s,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-22-yl acetate

Description

(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(2-oxo-2H-pyran-5-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]Hexacosan-22-yl acetate belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. (1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23s,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-22-yl acetate is found in Cotyledon orbiculata and Tylecodon grandiflorus. Based on a literature review very few articles have been published on (1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(2-oxo-2H-pyran-5-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]Hexacosan-22-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112210502D          

 44 51  0  0  1  0            999 V2000
    7.3351    5.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4945    4.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752    4.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732    4.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326    3.5699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8133    3.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    2.4938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7535    2.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515    1.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5708    2.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9495    1.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687    1.9415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5474    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    1.6654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1454    1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    1.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5840    1.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    2.1988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8266    2.7415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6672    3.5510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2885    4.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865    3.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271    4.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    3.2749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0220    4.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    3.3734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0443    4.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675    4.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657    5.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592    5.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    6.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823    4.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806    4.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    2.4654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2410    1.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073    2.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4479    3.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286    3.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    2.7510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6306    3.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4113    3.0271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2519    3.8366    0.0000 O   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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 17  1  6  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  2  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 18 36  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  6  0  0  0
 19 38  1  0  0  0  0
 14 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
  5 43  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END

     RDKit          3D

 84 91  0  0  0  0  0  0  0  0999 V2000
   -6.1840   -4.1337    2.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4367   -2.8858    1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5874   -2.6737    1.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691   -1.9113    1.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7362   -0.7344    0.7292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6203    0.5019    1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1159    1.6678    0.7526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1397    2.9580    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2179    1.8171   -0.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1107    0.7408   -1.1172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1181    1.0739   -2.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    1.0744   -1.3482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8324    1.8374   -1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    1.6084   -1.2778 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5037    2.4935   -1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407    2.2518   -1.2928 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5941    1.2793   -2.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088    1.0917   -0.6278 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1708   -0.0499   -0.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8939   -1.2517   -1.1519 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2477   -2.4120   -0.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984   -1.3236   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -2.4308   -0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628   -0.2190   -0.2799 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0341    0.3407   -1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701   -0.6198    0.9464 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4115   -0.5541    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1687   -1.7323    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5334   -1.6711    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1649   -0.4528    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4314   -0.3858    0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4370    0.6329    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451    0.6027    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240    0.1573    2.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    0.3549    1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    0.8847    0.2537 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9511    2.0915    0.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512    0.1672   -1.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1903   -0.4403   -2.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461   -0.5706   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -0.3520   -1.0300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5353   -0.7491   -0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   -0.5606   -0.4534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1414   -1.5954   -1.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6909   -4.9166    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6222   -3.9091    3.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1640   -4.5497    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7883   -0.7632    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518    0.7037    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1769    0.4080    2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1360    1.4041    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7541    3.8124    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1680    3.2366    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4461    2.9165    2.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0498    0.6079   -1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550    1.5767   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    2.9363   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580    1.6938   -3.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    1.9413   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712    2.3130   -3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530    3.5444   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.2025   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -0.2353    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -1.1154   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -3.1824   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -0.1447   -1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023    1.4292   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907    0.1381   -2.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782   -1.6955    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839   -2.6931    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1561   -2.5546    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6198    1.5461    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843   -0.4270    3.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    1.1623    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    1.0202    2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -0.7029    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722    2.5794    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    0.0119   -3.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064   -1.5526   -2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -0.2782   -3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -1.6485   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -0.2466    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -1.0416   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870   -2.4456   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 43  1  0
 43 44  1  6
 43 42  1  0
 42 41  1  0
 41 40  1  0
 40 38  1  0
 38 39  1  6
 38 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 26 27  1  0
 27 33  2  0
 33 32  1  0
 32 30  1  0
 30 31  2  0
 30 29  1  0
 29 28  2  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
 10 43  1  0
 12 41  1  0
 19 38  1  0
 36 24  1  0
 28 27  1  0
 18 16  1  0
 36 18  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  7 51  1  6
  6 49  1  0
  6 50  1  0
  5 48  1  6
  1 45  1  0
  1 46  1  0
  1 47  1  0
 44 84  1  0
 41 83  1  6
 40 81  1  0
 40 82  1  0
 39 78  1  0
 39 79  1  0
 39 80  1  0
 14 59  1  1
 15 60  1  0
 15 61  1  0
 16 62  1  1
 19 63  1  1
 20 64  1  6
 21 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  1
 34 73  1  0
 34 74  1  0
 35 75  1  0
 35 76  1  0
 37 77  1  0
 33 72  1  0
 29 71  1  0
 28 70  1  0
 13 57  1  0
 13 58  1  0
 12 56  1  1
 10 55  1  6
M  END


  Mrv1652309112210502D          

 44 51  0  0  1  0            999 V2000
    7.3351    5.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4945    4.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752    4.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732    4.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326    3.5699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8133    3.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    2.4938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7535    2.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515    1.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5708    2.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9495    1.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687    1.9415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5474    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    1.6654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1454    1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    1.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5840    1.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    2.1988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8266    2.7415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6672    3.5510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2885    4.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865    3.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271    4.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    3.2749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0220    4.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    3.3734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0443    4.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675    4.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657    5.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592    5.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    6.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823    4.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806    4.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    2.4654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2410    1.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073    2.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4479    3.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286    3.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    2.7510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6306    3.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4113    3.0271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2519    3.8366    0.0000 O   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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 17  1  6  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  2  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 18 36  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  6  0  0  0
 19 38  1  0  0  0  0
 14 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
  5 43  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0312231

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@H](OC(C)=O)[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H](C[C@@H]5O[C@]55[C@@H]4[C@H](O)C(=O)[C@]4(C)[C@H](CC[C@]54O)C4=COC(=O)C=C4)C[C@H]3O[C@@H]2O1

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O12/c1-14-9-22(41-15(2)33)32(38)27(40-14)42-19-10-17-11-21-31(44-21)25(28(17,3)12-20(19)43-32)24(35)26(36)29(4)18(7-8-30(29,31)37)16-5-6-23(34)39-13-16/h5-6,13-14,17-22,24-25,27,35,37-38H,7-12H2,1-4H3/t14-,17-,18-,19-,20-,21+,22+,24+,25-,27+,28+,29+,30-,31+,32+/m1/s1

> <INCHI_KEY>
SAZZQCDDXVHODK-WYRVCNOVSA-N

> <FORMULA>
C32H40O12

> <MOLECULAR_WEIGHT>
616.66

> <EXACT_MASS>
616.251976728

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
63.55098099485512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(2-oxo-2H-pyran-5-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,25}.0^{18,23}]hexacosan-22-yl acetate

> <JCHEM_LOGP>
1.1679869449999973

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.73695650610254

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.425938035166427

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6461834259970205

> <JCHEM_POLAR_SURFACE_AREA>
170.57999999999998

> <JCHEM_REFRACTIVITY>
148.0435

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,25}.0^{18,23}]hexacosan-22-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      13.692  10.699   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.990   9.188   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.447   8.690   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      12.830   8.175   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.128   6.664   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.585   6.166   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.882   4.655   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.340   4.157   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.723   3.642   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.265   4.140   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.106   3.126   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.648   3.624   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.489   2.611   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.031   3.109   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.871   2.096   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   2.593   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.957   3.091   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.117   4.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.276   5.118   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.979   6.629   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.139   7.642   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.521   7.126   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.224   8.637   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.362   6.113   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.908   7.585   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.833   6.297   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.083   7.642   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.873   8.964   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.123  10.309   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.417  10.332   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.167  11.677   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.207   9.010   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.457   7.665   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.185   4.900   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.314   3.852   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.659   4.602   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.317   3.101   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.734   4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.436   6.131   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.893   5.633   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.351   5.135   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.511   6.148   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.968   5.651   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.670   7.162   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   43                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   38                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   18                                                       
CONECT   18   17   16   19   36                                             
CONECT   19   18   20   38                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   36                                             
CONECT   25   24                                                            
CONECT   26   24   27   34                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27                                                       
CONECT   34   26   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   18   24   37                                             
CONECT   37   36                                                            
CONECT   38   19   14   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   12   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42    5   10   44                                             
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  102    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-Trihydroxy-1,5,20-trimethyl-4-oxo-6-(2-oxo-2H-pyran-5-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0,.0,.0,.0,.0,]hexacosan-22-yl acetic acid	Generator

Chemical Formula

C₃₂H₄₀O₁₂

Average Mass

616.6600 Da

Monoisotopic Mass

616.25198 Da

IUPAC Name

Traditional Name

(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,25}.0^{18,23}]hexacosan-22-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H](OC(C)=O)[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H](C[C@@H]5O[C@]55[C@@H]4[C@H](O)C(=O)[C@]4(C)[C@H](CC[C@]54O)C4=COC(=O)C=C4)C[C@H]3O[C@@H]2O1

InChI Identifier

InChI=1S/C32H40O12/c1-14-9-22(41-15(2)33)32(38)27(40-14)42-19-10-17-11-21-31(44-21)25(28(17,3)12-20(19)43-32)24(35)26(36)29(4)18(7-8-30(29,31)37)16-5-6-23(34)39-13-16/h5-6,13-14,17-22,24-25,27,35,37-38H,7-12H2,1-4H3/t14-,17-,18-,19-,20-,21+,22+,24+,25-,27+,28+,29+,30-,31+,32+/m1/s1

InChI Key

SAZZQCDDXVHODK-WYRVCNOVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cotyledon orbiculata	LOTUS Database	35616633
Tylecodon grandiflorus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Bufanolides and derivatives

Alternative Parents

Substituents

Bufanolide-skeleton
Oxepane
Pyranone
Para-dioxane
Oxane
Pyran
Cyclic alcohol
Heteroaromatic compound
Tertiary alcohol
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic oxide
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	1.17	ChemAxon
pKa (Strongest Acidic)	9.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	170.58 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	148.04 m³·mol⁻¹	ChemAxon
Polarizability	63.55 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163046158

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23s,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-22-yl acetate (NP0312231)

MOL for NP0312231 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23s,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-22-yl acetate)

3D MOL for NP0312231 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23s,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-22-yl acetate)

3D SDF for NP0312231 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23s,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-22-yl acetate)

3D-SDF for NP0312231 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23s,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-22-yl acetate)

PDB for NP0312231 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23s,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-22-yl acetate)

3D PDB for NP0312231 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23s,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-22-yl acetate)

SMILES for NP0312231 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23s,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-22-yl acetate)

INCHI for NP0312231 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23s,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-22-yl acetate)

Structure for NP0312231 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23s,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-22-yl acetate)

3D Structure for NP0312231 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23s,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-22-yl acetate)