NP-MRD: Showing NP-Card for 5-chloro-12,15,25,28-tetrahydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone (NP0314690)

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Record Information

Version

2.0

Created at

2022-09-11 12:55:23 UTC

Updated at

2022-09-11 12:55:24 UTC

NP-MRD ID

NP0314690

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-chloro-12,15,25,28-tetrahydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone

Description

5-Chloro-12,15,25,28-tetrahydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]Triaconta-11,24-diene-2,9,19,22-tetrone belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 5-Chloro-12,15,25,28-tetrahydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]Triaconta-11,24-diene-2,9,19,22-tetrone is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251507032D          

 50 53  0  0  0  0            999 V2000
    3.8081   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330   -3.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0411   -2.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2741   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0991   -1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5071   -1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0901   -0.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4982    0.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3232    0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7401   -0.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 33 39  1  0  0  0  0
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 42 48  1  0  0  0  0
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 49 50  2  0  0  0  0
M  END

     RDKit          3D

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 48 49  1  0
 49 50  2  0
 49  9  1  0
 19 13  1  0
 39 33  1  0
 48 42  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  5 59  1  0
  6 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  6
 10 65  1  0
 13 66  1  6
 14 67  1  0
 14 68  1  0
 15 69  1  6
 16 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 22 74  1  0
 22 75  1  0
 27 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 33 83  1  1
 34 84  1  0
 34 85  1  0
 35 86  1  6
 36 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 42 91  1  1
 43 92  1  0
 43 93  1  0
 44 94  1  6
 46 95  1  0
 46 96  1  0
 47 97  1  0
M  END


  Mrv1533004251507032D          

 50 53  0  0  0  0            999 V2000
    3.8081   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330   -3.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500   -4.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411   -2.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8661   -2.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0991   -1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5071   -1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0901   -0.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4982    0.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3232    0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7401   -0.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7312    0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5562    0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9642    1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7892    1.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5473    2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3848    2.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142    1.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7223    2.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3867    2.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3053    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4803    3.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    3.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714    4.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384    3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614    4.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3766    4.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7413    5.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304    3.0325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054    3.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884    3.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974    2.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    1.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438    0.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    1.5984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063    0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    0.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0232    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241   -1.9764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8571   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6027   -0.4445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8482    0.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2652   -0.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3565   -1.3571    0.0000 O   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
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  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  2  0  0  0  0
 11 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
  9 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0314690

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C=CC=CCC1NC(=O)C2CC(O)CNN2C(=O)COC(=O)C(C)(CO)NC(=O)C2CC(O)CNN2C(=O)C2CC(Cl)CNN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H47ClN8O10/c1-17(2)7-5-4-6-8-21-28(47)40-24(9-18(32)12-33-40)29(48)39-23(11-20(43)14-35-39)27(46)37-31(3,16-41)30(49)50-15-25(44)38-22(26(45)36-21)10-19(42)13-34-38/h4-7,17-24,33-35,41-43H,8-16H2,1-3H3,(H,36,45)(H,37,46)

> <INCHI_KEY>
OHBCWVJHZZYAHJ-UHFFFAOYSA-N

> <FORMULA>
C31H47ClN8O10

> <MOLECULAR_WEIGHT>
727.21

> <EXACT_MASS>
726.3103674

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.33201481136234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triacontane-2,9,12,19,22,25-hexone

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-3.524251528999999

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.05925776001384

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.292615381516821

> <JCHEM_PKA_STRONGEST_BASIC>
4.030320687795884

> <JCHEM_POLAR_SURFACE_AREA>
242.20999999999998

> <JCHEM_REFRACTIVITY>
209.72519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triacontane-2,9,12,19,22,25-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       7.108  -6.366   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.648  -6.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.427  -7.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.410  -5.018   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.950  -5.009   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.712  -3.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.252  -3.660   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.013  -2.322   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.235  -0.993   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      13.997   0.345   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      15.537   0.355   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.315  -0.974   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      16.298   1.693   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.838   1.703   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.600   3.041   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      20.140   3.051   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.822   4.370   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      15.652   4.188   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      15.520   3.022   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      16.282   4.361   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.522   5.274   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.503   5.690   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.963   5.680   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.185   7.009   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.947   8.347   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.645   6.999   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.195   7.517   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.903   8.517   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.717   9.500   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      10.883   5.661   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       9.343   5.651   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.565   6.980   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.582   4.313   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.042   4.303   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.280   2.965   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.740   2.955   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.058   1.636   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       9.228   1.818   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       9.360   2.984   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       8.598   1.645   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.358   0.732   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.377   0.316   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.615  -1.022   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.393  -2.351   0.000  0.00  0.00           C+0
HETATM   45 Cl   UNK     0       8.632  -3.689   0.000  0.00  0.00          Cl+0
HETATM   46  C   UNK     0      10.933  -2.341   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      12.325  -0.830   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      10.917   0.326   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      11.695  -1.003   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.866  -2.533   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   49                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   13   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   30                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   33   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   42   49                                                  
CONECT   49   48    9   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₇ClN₈O₁₀

Average Mass

727.2100 Da

Monoisotopic Mass

726.31037 Da

IUPAC Name

5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triacontane-2,9,12,19,22,25-hexone

Traditional Name

5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triacontane-2,9,12,19,22,25-hexone

CAS Registry Number

Not Available

SMILES

CC(C)C=CC=CCC1NC(=O)C2CC(O)CNN2C(=O)COC(=O)C(C)(CO)NC(=O)C2CC(O)CNN2C(=O)C2CC(Cl)CNN2C1=O

InChI Identifier

InChI=1S/C31H47ClN8O10/c1-17(2)7-5-4-6-8-21-28(47)40-24(9-18(32)12-33-40)29(48)39-23(11-20(43)14-35-39)27(46)37-31(3,16-41)30(49)50-15-25(44)38-22(26(45)36-21)10-19(42)13-34-38/h4-7,17-24,33-35,41-43H,8-16H2,1-3H3,(H,36,45)(H,37,46)

InChI Key

OHBCWVJHZZYAHJ-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
15-hydroxysteroid
Hydroxysteroid
16-hydroxysteroid
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Sugar acid
1,3-dicarbonyl compound
Monosaccharide
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Carboxylic acid derivative
Acetal
Carboxylic acid
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
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	-1	ALOGPS
logP	-3.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	10.29	ChemAxon
pKa (Strongest Basic)	4.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	242.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	209.73 m³·mol⁻¹	ChemAxon
Polarizability	71.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91977086

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-chloro-12,15,25,28-tetrahydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone (NP0314690)

MOL for NP0314690 (5-chloro-12,15,25,28-tetrahydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone)

3D MOL for NP0314690 (5-chloro-12,15,25,28-tetrahydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone)

3D SDF for NP0314690 (5-chloro-12,15,25,28-tetrahydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone)

3D-SDF for NP0314690 (5-chloro-12,15,25,28-tetrahydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone)

PDB for NP0314690 (5-chloro-12,15,25,28-tetrahydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone)

3D PDB for NP0314690 (5-chloro-12,15,25,28-tetrahydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone)

SMILES for NP0314690 (5-chloro-12,15,25,28-tetrahydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone)

INCHI for NP0314690 (5-chloro-12,15,25,28-tetrahydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone)

Structure for NP0314690 (5-chloro-12,15,25,28-tetrahydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone)

3D Structure for NP0314690 (5-chloro-12,15,25,28-tetrahydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone)