NP-MRD: Showing NP-Card for (1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16s,18s,19s,22s,23s,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl (2r)-2-methylbutanoate (NP0301770)

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Record Information

Version

2.0

Created at

2022-09-10 14:56:01 UTC

Updated at

2022-09-10 14:56:01 UTC

NP-MRD ID

NP0301770

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16s,18s,19s,22s,23s,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl (2r)-2-methylbutanoate

Description

(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,18S,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]Hexacosan-22-yl (2R)-2-methylbutanoate belongs to the class of organic compounds known as cerveratrum-type alkaloids. These are steroidal alkaloids containing the cevane (23-methyl-4- azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]Pentacosane) moiety, which is a six ring system. Cerveratrum alkaloids have 7-9 oxygen atoms and occur as free alkamines or esters of simple aliphatic or aromatic acids. (1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16s,18s,19s,22s,23s,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl (2r)-2-methylbutanoate is found in Veratrum album. Based on a literature review very few articles have been published on (1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,18S,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]Hexacosan-22-yl (2R)-2-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102216562D          

 48 54  0  0  1  0            999 V2000
   -3.6875   -3.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173   -2.3187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1639   -1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622   -2.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -1.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -1.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1181   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -0.7114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5847   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -0.0173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2111    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    1.1077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1403    1.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    0.5428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3702    0.7100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9113    1.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -0.0324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1244   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -0.3144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3834   -0.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -0.4649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6337    0.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -0.0921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9125   -0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354   -0.8942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951   -1.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179   -1.6963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2777   -2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811   -1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -0.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985   -0.2115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8388    0.5310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7546    1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6324    0.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    0.5907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6562    1.3331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1193    2.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    1.3928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4736    2.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367    2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770    3.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596    2.7583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4870    2.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    3.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    4.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
  8 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  1  0  0  0
 20 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 28  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  6  0  0  0
 38 35  1  6  0  0  0
 26 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 18 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

107113  0  0  0  0  0  0  0  0999 V2000
    9.6306   -0.5067    1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    0.2165    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3540   -0.2733    0.7714 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9143    0.0635    2.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4484    0.2926   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098    1.0468   -1.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1809    0.4741   -1.2200 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5116   -0.7306   -1.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1078    0.9714    1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1876   -0.0074   -1.3261 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0603    0.1101   -0.6127 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8685    1.1409   -1.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    1.1331   -0.4039 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1150   -2.3429   -1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8443   -5.4291   -0.7036 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.2684    5.6269   -1.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3288    1.2798    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478    0.6743    2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    1.9288    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314    5.1263   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443    6.5022   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266    5.8078   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949    4.7692   -2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506    6.1610    1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570    7.3210    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313    7.8443    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    6.2883    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    6.4401    0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  1
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  1
 35 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 24  8  1  0
 38 26  1  0
 22 11  1  0
 34 28  1  0
 24 13  1  0
 22 17  1  0
 41 18  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  1
  4 55  1  0
  4 56  1  0
  4 57  1  0
  8 58  1  6
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 12 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  1
 14 67  1  0
 14 68  1  0
 15 69  1  6
 16 70  1  0
 17 71  1  1
 19 72  1  0
 20 73  1  6
 21 74  1  0
 21 75  1  0
 25 76  1  0
 26 77  1  1
 27 78  1  0
 27 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  6
 31 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 34 90  1  6
 36 91  1  0
 36 92  1  0
 36 93  1  0
 37 94  1  0
 38 95  1  6
 39 96  1  1
 40 97  1  0
 41 98  1  1
 45 99  1  6
 46100  1  0
 46101  1  0
 46102  1  0
 47103  1  0
 47104  1  0
 48105  1  0
 48106  1  0
 48107  1  0
M  END


  Mrv1652309102216562D          

 48 54  0  0  1  0            999 V2000
   -3.6875   -3.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173   -2.3187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1639   -1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622   -2.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -1.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -1.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1181   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -0.7114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5847   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -0.0173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2111    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    1.1077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1403    1.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    0.5428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3702    0.7100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9113    1.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -0.0324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1244   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -0.3144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3834   -0.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -0.4649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6337    0.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -0.0921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9125   -0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354   -0.8942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951   -1.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179   -1.6963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2777   -2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811   -1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -0.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985   -0.2115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8388    0.5310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7546    1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6324    0.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    0.5907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6562    1.3331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1193    2.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    1.3928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4736    2.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367    2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770    3.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596    2.7583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4870    2.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    3.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    4.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
  8 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  1  0  0  0
 20 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 28  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  6  0  0  0
 38 35  1  6  0  0  0
 26 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 18 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0301770

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4[C@@]5(O)[C@@H](C[C@]24O[C@]13O)[C@@H]1CN2C[C@@H](C)CC[C@H]2[C@@](C)(O)[C@H]1[C@@H](O)[C@@H]5OC(=O)[C@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C37H59NO10/c1-8-19(4)31(41)46-26-12-13-33(6)24-14-23(39)29-35(33,48-37(24,26)45)15-22-21-17-38-16-18(3)10-11-25(38)34(7,43)27(21)28(40)30(36(22,29)44)47-32(42)20(5)9-2/h18-30,39-40,43-45H,8-17H2,1-7H3/t18-,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+,29+,30-,33-,34+,35+,36-,37-/m0/s1

> <INCHI_KEY>
JXFGWSCYDZJNIC-YIGPFNBESA-N

> <FORMULA>
C37H59NO10

> <MOLECULAR_WEIGHT>
677.876

> <EXACT_MASS>
677.413897104

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
75.08198037443867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,18S,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-22-yl (2R)-2-methylbutanoate

> <JCHEM_LOGP>
2.751999210666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.018650976992582

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.883662217403954

> <JCHEM_PKA_STRONGEST_BASIC>
7.971228412158105

> <JCHEM_POLAR_SURFACE_AREA>
166.22

> <JCHEM_REFRACTIVITY>
173.88620000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,18S,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-22-yl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.883  -6.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.374  -5.789   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.886  -4.328   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.906  -3.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.376  -4.021   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.356  -5.175   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.888  -2.561   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.379  -2.254   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.220  -3.293   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.297  -2.909   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.626  -1.328   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.958  -2.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.319  -0.032   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.394   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.818   2.068   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.129   3.576   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.923   1.013   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.424   1.325   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.568   2.605   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.096  -0.060   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.965  -1.140   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.462  -0.587   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.716  -1.725   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.730  -0.868   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.183   0.604   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.632  -0.172   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.303  -1.558   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       8.839  -1.669   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       9.511  -3.055   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.047  -3.166   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.718  -4.552   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.911  -1.892   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.240  -0.506   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.704  -0.395   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.032   0.991   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.875   2.523   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.514   1.412   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.496   1.103   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.825   2.488   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.689   3.763   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.289   2.600   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.617   3.986   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.482   5.260   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.810   6.646   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.018   5.149   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.376   4.422   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.882   6.423   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.211   7.809   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   22                                             
CONECT   12   11                                                            
CONECT   13   11   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19   20   41                                             
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17   11   23                                             
CONECT   23   22   24                                                       
CONECT   24   23    8   13   25                                             
CONECT   25   24                                                            
CONECT   26   20   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   28   35                                                  
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   26   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   18   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,18S,19S,22S,23S,25R)-10,12,14,16,23-Pentahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0,.0,.0,.0,.0,]hexacosan-22-yl (2R)-2-methylbutanoic acid	Generator

Chemical Formula

C₃₇H₅₉NO₁₀

Average Mass

677.8760 Da

Monoisotopic Mass

677.41390 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4[C@@]5(O)[C@@H](C[C@]24O[C@]13O)[C@@H]1CN2C[C@@H](C)CC[C@H]2[C@@](C)(O)[C@H]1[C@@H](O)[C@@H]5OC(=O)[C@H](C)CC

InChI Identifier

InChI=1S/C37H59NO10/c1-8-19(4)31(41)46-26-12-13-33(6)24-14-23(39)29-35(33,48-37(24,26)45)15-22-21-17-38-16-18(3)10-11-25(38)34(7,43)27(21)28(40)30(36(22,29)44)47-32(42)20(5)9-2/h18-30,39-40,43-45H,8-17H2,1-7H3/t18-,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+,29+,30-,33-,34+,35+,36-,37-/m0/s1

InChI Key

JXFGWSCYDZJNIC-YIGPFNBESA-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
Veratrum album	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cerveratrum-type alkaloids. These are steroidal alkaloids containing the cevane (23-methyl-4- azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]Pentacosane) moiety, which is a six ring system. Cerveratrum alkaloids have 7-9 oxygen atoms and occur as free alkamines or esters of simple aliphatic or aromatic acids.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal alkaloids

Direct Parent

Cerveratrum-type alkaloids

Alternative Parents

Substituents

Cerveratrum-type alkaloid
Azasteroid
Quinolizidine
Alkaloid or derivatives
Fatty acid ester
Oxepane
Dicarboxylic acid or derivatives
Piperidine
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Hemiacetal
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Oxacycle
Azacycle
Polyol
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.75	ChemAxon
pKa (Strongest Acidic)	10.88	ChemAxon
pKa (Strongest Basic)	7.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.22 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	173.89 m³·mol⁻¹	ChemAxon
Polarizability	75.08 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163096646

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,6s,9s,10s,11r,12r,13s,14s,15s,16s,18s,19s,22s,23s,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl (2r)-2-methylbutanoate (NP0301770)

MOL for NP0301770 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16s,18s,19s,22s,23s,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl (2r)-2-methylbutanoate)

3D MOL for NP0301770 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16s,18s,19s,22s,23s,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl (2r)-2-methylbutanoate)

3D SDF for NP0301770 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16s,18s,19s,22s,23s,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl (2r)-2-methylbutanoate)

3D-SDF for NP0301770 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16s,18s,19s,22s,23s,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl (2r)-2-methylbutanoate)

PDB for NP0301770 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16s,18s,19s,22s,23s,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl (2r)-2-methylbutanoate)

3D PDB for NP0301770 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16s,18s,19s,22s,23s,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl (2r)-2-methylbutanoate)

SMILES for NP0301770 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16s,18s,19s,22s,23s,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl (2r)-2-methylbutanoate)

INCHI for NP0301770 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16s,18s,19s,22s,23s,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl (2r)-2-methylbutanoate)

Structure for NP0301770 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16s,18s,19s,22s,23s,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl (2r)-2-methylbutanoate)

3D Structure for NP0301770 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,16s,18s,19s,22s,23s,25r)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-{[(2r)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl (2r)-2-methylbutanoate)