NP-MRD: Showing NP-Card for n-(4,5-dihydroxy-2-{[1-(7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid (NP0217902)

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Record Information

Version

2.0

Created at

2022-09-05 18:23:42 UTC

Updated at

2022-09-05 18:23:42 UTC

NP-MRD ID

NP0217902

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(4,5-dihydroxy-2-{[1-(7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid

Description

N-(4,5-dihydroxy-2-{[14-(7-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-en-9-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. n-(4,5-dihydroxy-2-{[1-(7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid is found in Pardachirus pavoninus. N-(4,5-dihydroxy-2-{[14-(7-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-en-9-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171523052D          

 44 48  0  0  0  0            999 V2000
    7.7104   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -2.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3955   -1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7545   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0094   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8164   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0713   -3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5193   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9053   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6504   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0984   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4234   -2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6926   -0.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2446    0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9897    0.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5417    1.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2867    2.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8388    2.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3487    1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9007    1.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6036    0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4106    0.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0516   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3065   -0.9280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1135   -1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6655   -0.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3684   -1.8841    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  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 28  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END

     RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
   -0.9615    2.1792    3.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344    2.5884    2.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    3.6237    1.7997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588    1.7885    1.7750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079    2.2143    0.5013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5460    2.7051    0.7926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1808    1.6458    1.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548    3.1008   -0.4588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8826    4.3489   -0.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524    2.0133   -1.4925 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.1599    3.4719   -3.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0691    0.4627   -0.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4758   -3.0854   -1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4403   -5.0776   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519   -3.6396   -0.2133 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.6431   -2.8054    0.2221 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5160   -2.9656   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -1.8229   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257   -0.5402   -0.2581 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0686    0.5414   -1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397   -0.3845    0.6174 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7763    0.9264    1.2140 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8268    0.7211    2.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978    1.9937    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    1.8474   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9024    2.8487   -1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 88  1  0
 35 85  1  0
 35 86  1  0
 34 83  1  0
 34 84  1  0
 32 79  1  1
 33 80  1  0
 33 81  1  0
 33 82  1  0
 31 78  1  6
 41 96  1  0
 41 97  1  0
 42 98  1  0
 42 99  1  0
 43100  1  1
 44101  1  1
 16 59  1  1
 17 60  1  0
 17 61  1  0
 19 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  1
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 14 58  1  1
 10 54  1  1
 11 55  1  0
 11 56  1  0
 12 57  1  0
  8 52  1  1
  9 53  1  0
  6 50  1  1
  7 51  1  0
  5 49  1  6
  4 48  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
M  END


  Mrv1533004171523052D          

 44 48  0  0  0  0            999 V2000
    7.7104   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -2.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3955   -1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7545   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0094   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8164   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0713   -3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5193   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9053   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6504   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0984   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4234   -2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6926   -0.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2446    0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9897    0.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5417    1.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2867    2.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8388    2.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3487    1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9007    1.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6036    0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4106    0.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0516   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3065   -0.9280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1135   -1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6655   -0.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3684   -1.8841    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  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 28  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217902

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CO)CCCC(C)C1CCC2C3C(CC4=CC(=O)CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H57NO8/c1-19(17-37)7-6-8-20(2)24-9-10-25-29-26(12-14-35(24,25)5)34(4)13-11-23(40)15-22(34)16-27(29)43-33-30(36-21(3)39)32(42)31(41)28(18-38)44-33/h15,19-20,24-33,37-38,41-42H,6-14,16-18H2,1-5H3,(H,36,39)

> <INCHI_KEY>
QNHDDIVDUQBTLD-UHFFFAOYSA-N

> <FORMULA>
C35H57NO8

> <MOLECULAR_WEIGHT>
619.84

> <EXACT_MASS>
619.408417799

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
70.72912881728084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4,5-dihydroxy-2-{[14-(7-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-9-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)acetamide

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.953774455666665

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.077154915714512

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.442543538535286

> <JCHEM_PKA_STRONGEST_BASIC>
-1.347448096334869

> <JCHEM_POLAR_SURFACE_AREA>
145.55

> <JCHEM_REFRACTIVITY>
166.5239

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4,5-dihydroxy-2-{[14-(7-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-9-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      14.393  -6.209   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.393  -4.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.059  -3.899   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.725  -4.669   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      15.726  -3.899   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.060  -4.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.394  -3.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.728  -4.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.728  -6.209   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.061  -3.899   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.222  -2.367   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.729  -2.047   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.499  -3.381   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.005  -3.701   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.035  -2.556   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.542  -2.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.018  -4.341   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.524  -4.661   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.000  -6.126   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      31.506  -6.446   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      28.969  -7.271   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.463  -6.950   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.987  -5.486   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.957  -6.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.481  -5.166   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.450  -6.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.944  -5.990   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.468  -4.525   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.324  -5.556   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      25.559  -1.092   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      26.590   0.053   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      26.114   1.517   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      27.144   2.662   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.669   4.126   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      27.699   5.271   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      28.651   2.341   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      29.681   3.486   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      29.127   0.877   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      30.633   0.557   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      28.096  -0.268   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      28.572  -1.732   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      30.078  -2.052   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      31.109  -0.908   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      30.554  -3.517   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   28                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16   30                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   17   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   14   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   10   13   29                                             
CONECT   29   28                                                            
CONECT   30   15   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   31   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
N-(4,5-Dihydroxy-2-{[14-(7-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-6-en-9-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidate	Generator
N-(4,5-Dihydroxy-2-{[14-(7-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-9-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidate	Generator

Chemical Formula

C₃₅H₅₇NO₈

Average Mass

619.8400 Da

Monoisotopic Mass

619.40842 Da

IUPAC Name

N-(4,5-dihydroxy-2-{[14-(7-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-9-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)acetamide

Traditional Name

N-(4,5-dihydroxy-2-{[14-(7-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-9-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)acetamide

CAS Registry Number

Not Available

SMILES

CC(CO)CCCC(C)C1CCC2C3C(CC4=CC(=O)CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1NC(C)=O

InChI Identifier

InChI=1S/C35H57NO8/c1-19(17-37)7-6-8-20(2)24-9-10-25-29-26(12-14-35(24,25)5)34(4)13-11-23(40)15-22(34)16-27(29)43-33-30(36-21(3)39)32(42)31(41)28(18-38)44-33/h15,19-20,24-33,37-38,41-42H,6-14,16-18H2,1-5H3,(H,36,39)

InChI Key

QNHDDIVDUQBTLD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pardachirus pavoninus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

26-hydroxysteroid
Steroidal glycoside
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
Delta-4-steroid
N-acyl-alpha-hexosamine
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Monosaccharide
Oxane
Acetamide
Carboxamide group
Ketone
Cyclic ketone
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Alcohol
Aldehyde
Primary alcohol
Organonitrogen compound
Organooxygen compound
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	3.03	ALOGPS
logP	2.95	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.44	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.55 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	166.52 m³·mol⁻¹	ChemAxon
Polarizability	70.73 Å³	ChemAxon
Number of Rings	5	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

53463247

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(4,5-dihydroxy-2-{[1-(7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid (NP0217902)

MOL for NP0217902 (n-(4,5-dihydroxy-2-{[1-(7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D MOL for NP0217902 (n-(4,5-dihydroxy-2-{[1-(7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D SDF for NP0217902 (n-(4,5-dihydroxy-2-{[1-(7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D-SDF for NP0217902 (n-(4,5-dihydroxy-2-{[1-(7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

PDB for NP0217902 (n-(4,5-dihydroxy-2-{[1-(7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D PDB for NP0217902 (n-(4,5-dihydroxy-2-{[1-(7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

SMILES for NP0217902 (n-(4,5-dihydroxy-2-{[1-(7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

INCHI for NP0217902 (n-(4,5-dihydroxy-2-{[1-(7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

Structure for NP0217902 (n-(4,5-dihydroxy-2-{[1-(7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)

3D Structure for NP0217902 (n-(4,5-dihydroxy-2-{[1-(7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)ethanimidic acid)