NP-MRD: Showing NP-Card for 6'-hydroxy-16alpha-acetoxycalactin (NP0034486)

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Record Information

Version

2.0

Created at

2021-06-20 18:12:10 UTC

Updated at

2021-06-30 00:04:54 UTC

NP-MRD ID

NP0034486

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6'-hydroxy-16alpha-acetoxycalactin

Provided By

JEOL Database JEOL Logo

Description

6'-hydroxy-16alpha-acetoxycalactin is found in Pergularia tomentosa. 6'-hydroxy-16alpha-acetoxycalactin was first documented in 2009 (Piacente, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120123D          

 85 91  0  0  0  0            999 V2000
    7.4740    4.3117    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4558    3.3026    1.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    2.2442    2.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2032    3.7374    1.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    2.8507    1.9032 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9544    1.7581    0.8569 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4905    1.2844    1.0021 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4726    0.0375    1.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356    1.0528   -0.3891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5902    0.0565   -1.3008 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1107   -1.3897   -1.2614 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5966   -1.4539   -1.4634 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1061   -2.8819   -1.7488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4046   -2.8948   -1.9670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8460   -4.2437   -2.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1387   -2.2861   -0.7641 C   0  0  2  0  0  0  0  0  0  0  0  0
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 24 22  1  0  0  0  0
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M  END

     RDKit          3D

 85 91  0  0  0  0  0  0  0  0999 V2000
    7.4740    4.3117    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4558    3.3026    1.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2032    3.7374    1.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    2.8507    1.9032 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9544    1.7581    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4170   -1.8450   -3.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7903   -2.9297   -3.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0623   -2.8711   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9464   -5.1454   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726   -4.8015   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640   -2.8903    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -0.2186   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -0.4598    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -0.7390    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    1.1548   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    2.0569    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    1.1039    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    3.5000    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    3.4513    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    1.0647    3.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    2.7197    3.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    1.6699    3.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528    4.1077    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824    4.3674    4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    5.3210    2.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    6.2960    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  1  0
 24 16  1  0
 27 28  1  0
  7  6  1  0
  6  5  1  0
  5 37  1  0
 37 35  1  0
 14 13  1  0
 22 23  1  0
 13 12  1  0
 24 25  1  1
 29 12  1  0
 16 60  1  6
 27 70  1  1
 21 18  1  0
 29 30  1  1
 21 22  1  0
 35 36  1  1
 12 11  1  0
  7  8  1  1
 11 10  1  0
 37 38  1  0
 38 43  1  0
 10  9  1  0
 28 29  1  0
 18 17  1  0
 24 26  1  0
 43 42  1  0
 42 40  1  0
 40 39  1  0
 39 38  2  0
 29 32  1  0
 18 19  1  0
 32  9  1  0
 14 59  1  6
 16 15  1  0
 12 56  1  6
 40 41  2  0
 27 26  1  0
 19 20  1  0
 32 33  1  0
 30 31  2  0
  9  7  1  0
 35 34  1  0
 30 73  1  0
 34 33  1  0
  5  4  1  0
 35  7  1  0
  4  2  1  0
 27 14  1  0
  2  1  1  0
 17 16  1  0
  2  3  2  0
 14 15  1  0
 21 65  1  0
 21 66  1  0
 18 61  1  6
 22 67  1  1
 13 57  1  0
 13 58  1  0
 11 54  1  0
 11 55  1  0
 10 52  1  0
 10 53  1  0
 28 71  1  0
 28 72  1  0
 32 74  1  6
  9 51  1  6
 34 77  1  0
 34 78  1  0
  6 48  1  0
  6 49  1  0
  5 47  1  1
 37 82  1  6
 23 68  1  0
 25 69  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
  8 50  1  0
 43 84  1  0
 43 85  1  0
 39 83  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 33 75  1  0
 33 76  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
M  END


  Mrv1652306202120123D          

 85 91  0  0  0  0            999 V2000
    7.4740    4.3117    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4558    3.3026    1.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    2.2442    2.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2032    3.7374    1.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    2.8507    1.9032 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9544    1.7581    0.8569 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4905    1.2844    1.0021 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4726    0.0375    1.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356    1.0528   -0.3891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5902    0.0565   -1.3008 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1107   -1.3897   -1.2614 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5966   -1.4539   -1.4634 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1061   -2.8819   -1.7488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4046   -2.8948   -1.9670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8460   -4.2437   -2.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616   -4.2654   -2.4636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5123   -3.6274   -3.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9058   -3.6619   -4.0700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0365   -3.0270   -5.4581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2513   -3.7615   -6.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7310   -2.8959   -3.0370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5375   -3.4935   -1.6471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1624   -4.7861   -1.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427   -3.6057   -1.2767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9642   -4.4056   -0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -2.2779   -0.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387   -2.2861   -0.7641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6759   -0.8468   -0.5055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1414   -0.7311   -0.3014 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1560   -1.3926    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -2.6027    1.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    0.7798   -0.3230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4178    1.6694    0.7143 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4305    2.8511    1.1763 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7570    2.4082    1.8440 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4503    1.9388    3.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    3.5899    1.8509 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6099    4.6680    2.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383    4.9010    3.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074    6.1077    4.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    6.6012    5.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768    6.5813    3.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    5.7189    2.7512 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3017    5.2577    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    3.9502    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4207    4.4512    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193    2.4219    2.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6817    0.9511    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449    2.1875   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    0.0002    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    2.0200   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    0.4093   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6689    0.0779   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111   -1.8643   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -1.9451   -2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -0.8910   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -3.5835   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969   -3.2702   -2.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -2.3133   -2.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304   -5.3252   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146   -4.7131   -4.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0749   -3.0293   -5.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641   -1.9972   -5.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848   -3.8927   -5.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170   -1.8450   -3.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7903   -2.9297   -3.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0623   -2.8711   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9464   -5.1454   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726   -4.8015   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640   -2.8903    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -0.2186   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -0.4598    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -0.7390    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    1.1548   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    2.0569    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    1.1039    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    3.5000    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    3.4513    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    1.0647    3.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    2.7197    3.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    1.6699    3.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528    4.1077    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824    4.3674    4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    5.3210    2.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    6.2960    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  1  0  0  0  0
 24 16  1  0  0  0  0
 27 28  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5 37  1  0  0  0  0
 37 35  1  0  0  0  0
 14 13  1  0  0  0  0
 22 23  1  0  0  0  0
 13 12  1  0  0  0  0
 24 25  1  1  0  0  0
 29 12  1  0  0  0  0
 16 60  1  6  0  0  0
 27 70  1  1  0  0  0
 21 18  1  0  0  0  0
 29 30  1  1  0  0  0
 21 22  1  0  0  0  0
 35 36  1  1  0  0  0
 12 11  1  0  0  0  0
  7  8  1  1  0  0  0
 11 10  1  0  0  0  0
 37 38  1  0  0  0  0
 38 43  1  0  0  0  0
 10  9  1  0  0  0  0
 28 29  1  0  0  0  0
 18 17  1  0  0  0  0
 24 26  1  0  0  0  0
 43 42  1  0  0  0  0
 42 40  1  0  0  0  0
 40 39  1  0  0  0  0
 39 38  2  0  0  0  0
 29 32  1  0  0  0  0
 18 19  1  0  0  0  0
 32  9  1  0  0  0  0
 14 59  1  6  0  0  0
 16 15  1  0  0  0  0
 12 56  1  6  0  0  0
 40 41  2  0  0  0  0
 27 26  1  0  0  0  0
 19 20  1  0  0  0  0
 32 33  1  0  0  0  0
 30 31  2  0  0  0  0
  9  7  1  0  0  0  0
 35 34  1  0  0  0  0
 30 73  1  0  0  0  0
 34 33  1  0  0  0  0
  5  4  1  0  0  0  0
 35  7  1  0  0  0  0
  4  2  1  0  0  0  0
 27 14  1  0  0  0  0
  2  1  1  0  0  0  0
 17 16  1  0  0  0  0
  2  3  2  0  0  0  0
 14 15  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 18 61  1  6  0  0  0
 22 67  1  1  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 32 74  1  6  0  0  0
  9 51  1  6  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  5 47  1  1  0  0  0
 37 82  1  6  0  0  0
 23 68  1  0  0  0  0
 25 69  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
  8 50  1  0  0  0  0
 43 84  1  0  0  0  0
 43 85  1  0  0  0  0
 39 83  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 64  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034486

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]2([H])O[C@]3([H])C([H])([H])[C@]4([H])C([H])([H])C([H])([H])[C@@]5([H])[C@]([H])(C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]([H])(C7=C([H])C(=O)OC7([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]56O[H])[C@@]4(C([H])=O)C([H])([H])[C@@]3([H])O[C@@]2(O[H])[C@]([H])(O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O12/c1-15(34)40-23-11-30(37)20-4-3-17-8-21-22(43-31(38)24(35)9-18(12-32)41-27(31)42-21)10-29(17,14-33)19(20)5-6-28(30,2)26(23)16-7-25(36)39-13-16/h7,14,17-24,26-27,32,35,37-38H,3-6,8-13H2,1-2H3/t17-,18-,19-,20-,21+,22+,23+,24+,26-,27-,28+,29+,30-,31-/m0/s1

> <INCHI_KEY>
VKBDXZRKAYVFOV-XWLXFDKOSA-N

> <FORMULA>
C31H42O12

> <MOLECULAR_WEIGHT>
606.665

> <EXACT_MASS>
606.267626792

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
63.14456488820845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,5S,7S,9R,10S,12R,14R,15S,18R,19R,20R,22S,23S)-14-formyl-9,10,22-trihydroxy-7-(hydroxymethyl)-18-methyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosan-20-yl acetate

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.023427500000001142

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.46061624820324

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.818483880110245

> <JCHEM_PKA_STRONGEST_BASIC>
-2.944730495498864

> <JCHEM_POLAR_SURFACE_AREA>
178.28

> <JCHEM_REFRACTIVITY>
145.76770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,5S,7S,9R,10S,12R,14R,15S,18R,19R,20R,22S,23S)-14-formyl-9,10,22-trihydroxy-7-(hydroxymethyl)-18-methyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosan-20-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 91  0  0  0  0  0  0  0  0999 V2000
    7.4740    4.3117    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4558    3.3026    1.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    2.2442    2.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1403    2.8507    1.9032 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9544    1.7581    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    1.2844    1.0021 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4726    0.0375    1.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356    1.0528   -0.3891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5902    0.0565   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -1.3897   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4305    2.8511    1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570    2.4082    1.8440 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4503    1.9388    3.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    3.5899    1.8509 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6099    4.6680    2.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383    4.9010    3.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074    6.1077    4.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    6.6012    5.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768    6.5813    3.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    5.7189    2.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3017    5.2577    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    3.9502    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4207    4.4512    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193    2.4219    2.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6817    0.9511    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449    2.1875   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    0.0002    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    2.0200   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    0.4093   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6689    0.0779   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111   -1.8643   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -1.9451   -2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -0.8910   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -3.5835   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969   -3.2702   -2.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -2.3133   -2.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304   -5.3252   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146   -4.7131   -4.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0749   -3.0293   -5.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641   -1.9972   -5.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848   -3.8927   -5.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170   -1.8450   -3.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7903   -2.9297   -3.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0623   -2.8711   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9464   -5.1454   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726   -4.8015   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640   -2.8903    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -0.2186   -1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -0.4598    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -0.7390    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    1.1548   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    2.0569    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    1.1039    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    3.5000    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    3.4513    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    1.0647    3.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    2.7197    3.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    1.6699    3.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528    4.1077    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824    4.3674    4.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    5.3210    2.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    6.2960    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  1  0
 24 16  1  0
 27 28  1  0
  7  6  1  0
  6  5  1  0
  5 37  1  0
 37 35  1  0
 14 13  1  0
 22 23  1  0
 13 12  1  0
 24 25  1  1
 29 12  1  0
 16 60  1  6
 27 70  1  1
 21 18  1  0
 29 30  1  1
 21 22  1  0
 35 36  1  1
 12 11  1  0
  7  8  1  1
 11 10  1  0
 37 38  1  0
 38 43  1  0
 10  9  1  0
 28 29  1  0
 18 17  1  0
 24 26  1  0
 43 42  1  0
 42 40  1  0
 40 39  1  0
 39 38  2  0
 29 32  1  0
 18 19  1  0
 32  9  1  0
 14 59  1  6
 16 15  1  0
 12 56  1  6
 40 41  2  0
 27 26  1  0
 19 20  1  0
 32 33  1  0
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 35 34  1  0
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  5  4  1  0
 35  7  1  0
  4  2  1  0
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  2  1  1  0
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  2  3  2  0
 14 15  1  0
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 18 61  1  6
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 13 57  1  0
 13 58  1  0
 11 54  1  0
 11 55  1  0
 10 52  1  0
 10 53  1  0
 28 71  1  0
 28 72  1  0
 32 74  1  6
  9 51  1  6
 34 77  1  0
 34 78  1  0
  6 48  1  0
  6 49  1  0
  5 47  1  1
 37 82  1  6
 23 68  1  0
 25 69  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
  8 50  1  0
 43 84  1  0
 43 85  1  0
 39 83  1  0
 19 62  1  0
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 20 64  1  0
 33 75  1  0
 33 76  1  0
  1 44  1  0
  1 45  1  0
  1 46  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       7.474   4.312   1.409  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.456   3.303   1.841  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.716   2.244   2.394  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.203   3.737   1.529  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.140   2.851   1.903  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.954   1.758   0.857  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.490   1.284   1.002  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.473   0.038   1.688  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.836   1.053  -0.389  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.590   0.057  -1.301  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.111  -1.390  -1.261  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.597  -1.454  -1.463  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.106  -2.882  -1.749  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.405  -2.895  -1.967  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.846  -4.244  -2.185  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.262  -4.265  -2.464  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.512  -3.627  -3.720  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.906  -3.662  -4.070  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.037  -3.027  -5.458  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.251  -3.761  -6.397  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.731  -2.896  -3.037  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.537  -3.494  -1.647  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.162  -4.786  -1.613  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.043  -3.606  -1.277  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.964  -4.406  -0.086  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.557  -2.278  -0.997  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.139  -2.286  -0.764  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.676  -0.847  -0.505  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.141  -0.731  -0.301  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.156  -1.393   1.057  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.291  -2.603   1.225  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.301   0.780  -0.323  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.418   1.669   0.714  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.431   2.851   1.176  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.757   2.408   1.844  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.450   1.939   3.290  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.789   3.590   1.851  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.610   4.668   2.891  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.338   4.901   3.984  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.807   6.108   4.615  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.236   6.601   5.641  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.777   6.581   3.869  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.572   5.719   2.751  0.00  0.00           C+0
HETATM   44  H   UNK     0       7.302   5.258   1.928  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.474   3.950   1.665  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.421   4.451   0.326  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.319   2.422   2.898  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.682   0.951   0.999  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.145   2.188  -0.135  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.201   0.000   2.334  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.938   2.020  -0.908  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.470   0.409  -2.335  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.669   0.078  -1.115  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.411  -1.864  -0.322  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.617  -1.945  -2.061  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.376  -0.891  -2.385  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.386  -3.583  -0.956  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.597  -3.270  -2.651  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.627  -2.313  -2.872  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.530  -5.325  -2.547  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.215  -4.713  -4.133  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.075  -3.029  -5.802  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.664  -1.997  -5.459  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.385  -3.893  -5.965  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.417  -1.845  -3.017  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.790  -2.930  -3.317  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.062  -2.871  -0.912  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.946  -5.145  -0.728  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.073  -4.801  -0.087  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.964  -2.890   0.133  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.993  -0.219  -1.349  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.219  -0.460   0.367  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.140  -0.739   1.940  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.061   1.155  -1.296  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.342   2.057   0.265  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.745   1.104   1.590  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.629   3.500   0.314  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.167   3.451   1.871  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.793   1.065   3.303  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.941   2.720   3.865  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.361   1.670   3.836  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.753   4.108   0.879  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.182   4.367   4.384  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.557   5.321   2.808  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.692   6.296   1.830  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   37    4   47                                             
CONECT    6    7    5   48   49                                             
CONECT    7    6    8    9   35                                             
CONECT    8    7   50                                                       
CONECT    9   10   32    7   51                                             
CONECT   10   11    9   52   53                                             
CONECT   11   12   10   54   55                                             
CONECT   12   13   29   11   56                                             
CONECT   13   14   12   57   58                                             
CONECT   14   13   59   27   15                                             
CONECT   15   16   14                                                       
CONECT   16   24   60   15   17                                             
CONECT   17   18   16                                                       
CONECT   18   21   17   19   61                                             
CONECT   19   18   20   62   63                                             
CONECT   20   19   64                                                       
CONECT   21   18   22   65   66                                             
CONECT   22   24   23   21   67                                             
CONECT   23   22   68                                                       
CONECT   24   22   16   25   26                                             
CONECT   25   24   69                                                       
CONECT   26   24   27                                                       
CONECT   27   28   70   26   14                                             
CONECT   28   27   29   71   72                                             
CONECT   29   12   30   28   32                                             
CONECT   30   29   31   73                                                  
CONECT   31   30                                                            
CONECT   32   29    9   33   74                                             
CONECT   33   32   34   75   76                                             
CONECT   34   35   33   77   78                                             
CONECT   35   37   36   34    7                                             
CONECT   36   35   79   80   81                                             
CONECT   37    5   35   38   82                                             
CONECT   38   37   43   39                                                  
CONECT   39   40   38   83                                                  
CONECT   40   42   39   41                                                  
CONECT   41   40                                                            
CONECT   42   43   40                                                       
CONECT   43   38   42   84   85                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   25                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   30                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   39                                                            
CONECT   84   43                                                            
CONECT   85   43                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  182    0
END

RDKit          3D

85 91  0  0  0  0  0  0  0  0999 V2000
    7.4740    4.3117    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₂O₁₂

Average Mass

606.6650 Da

Monoisotopic Mass

606.26763 Da

IUPAC Name

(1S,3R,5S,7S,9R,10S,12R,14R,15S,18R,19R,20R,22S,23S)-14-formyl-9,10,22-trihydroxy-7-(hydroxymethyl)-18-methyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosan-20-yl acetate

Traditional Name

(1S,3R,5S,7S,9R,10S,12R,14R,15S,18R,19R,20R,22S,23S)-14-formyl-9,10,22-trihydroxy-7-(hydroxymethyl)-18-methyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosan-20-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]2([H])O[C@]3([H])C([H])([H])[C@]4([H])C([H])([H])C([H])([H])[C@@]5([H])[C@]([H])(C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]([H])(C7=C([H])C(=O)OC7([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]56O[H])[C@@]4(C([H])=O)C([H])([H])[C@@]3([H])O[C@@]2(O[H])[C@]([H])(O[H])C1([H])[H]

InChI Identifier

InChI=1S/C31H42O12/c1-15(34)40-23-11-30(37)20-4-3-17-8-21-22(43-31(38)24(35)9-18(12-32)41-27(31)42-21)10-29(17,14-33)19(20)5-6-28(30,2)26(23)16-7-25(36)39-13-16/h7,14,17-24,26-27,32,35,37-38H,3-6,8-13H2,1-2H3/t17-,18-,19-,20-,21+,22+,23+,24+,26-,27-,28+,29+,30-,31-/m0/s1

InChI Key

VKBDXZRKAYVFOV-XWLXFDKOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Pergularia tomentosa	JEOL database	Piacente, S., et al, J. Nat. Prod. 72, 1087 (2009)

Chemical Taxonomy

Classification

Not classified

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	-0.15	ALOGPS
logP	-0.023	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.82	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	178.28 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	145.77 m³·mol⁻¹	ChemAxon
Polarizability	63.14 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

Not Available

References

General References

Piacente, S., et al. (2009). Piacente, S., et al, J. Nat. Prod. 72, 1087 (2009). J. Nat. Prod..

Showing NP-Card for 6'-hydroxy-16alpha-acetoxycalactin (NP0034486)

MOL for NP0034486 (6'-hydroxy-16alpha-acetoxycalactin)

3D MOL for NP0034486 (6'-hydroxy-16alpha-acetoxycalactin)

3D SDF for NP0034486 (6'-hydroxy-16alpha-acetoxycalactin)

3D-SDF for NP0034486 (6'-hydroxy-16alpha-acetoxycalactin)

PDB for NP0034486 (6'-hydroxy-16alpha-acetoxycalactin)

3D PDB for NP0034486 (6'-hydroxy-16alpha-acetoxycalactin)

SMILES for NP0034486 (6'-hydroxy-16alpha-acetoxycalactin)

INCHI for NP0034486 (6'-hydroxy-16alpha-acetoxycalactin)

Structure for NP0034486 (6'-hydroxy-16alpha-acetoxycalactin)

3D Structure for NP0034486 (6'-hydroxy-16alpha-acetoxycalactin)