NP-MRD: Showing NP-Card for (1r,3e,6e,17r)-17-chloro-10,21-dihydroxy-7-(hydroxymethyl)-4,18,18-trimethyl-19-oxatetracyclo[10.7.1.1⁹,¹³.0¹,¹⁵]henicosa-3,6,9(21),10,12,15-hexaene-14,20-dione (NP0303554)

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Record Information

Version

2.0

Created at

2022-09-10 18:00:37 UTC

Updated at

2022-09-10 18:00:37 UTC

NP-MRD ID

NP0303554

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3e,6e,17r)-17-chloro-10,21-dihydroxy-7-(hydroxymethyl)-4,18,18-trimethyl-19-oxatetracyclo[10.7.1.1⁹,¹³.0¹,¹⁵]henicosa-3,6,9(21),10,12,15-hexaene-14,20-dione

Description

Not Available

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117073D          

 56 59  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242117073D          

 56 59  0  0  0  0            999 V2000
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   -1.2525    1.7044    3.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    1.1252    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346    0.3858   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    1.5943   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    1.2196   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098    2.1672   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    1.2190    0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    0.5112   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    0.5081   -3.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093   -1.0475   -2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821   -0.9059    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   -2.1068    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.6991   -2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -1.6735   -3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -1.6236    3.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984   -1.2921    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142   -1.5101    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9338    0.7662   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2445    0.4238    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8313    2.6335    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612    1.9238    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    0.8257   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    2.4159   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  2  0  0  0  0
 29  2  1  0  0  0  0
 13  5  1  0  0  0  0
 22 16  1  0  0  0  0
 30  5  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 44  1  1  0  0  0
 12 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303554

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C3C(=O)C4=C([H])[C@@]([H])(Cl)C(O[C@]4(C2=O)C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])\C([H])=C(C([H])([H])O[H])/C([H])([H])C1=C3O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H25ClO6/c1-12-4-5-13(11-26)8-14-17(27)9-15-19(20(14)28)21(29)16-10-18(25)23(2,3)31-24(16,7-6-12)22(15)30/h5-6,9-10,18,26-28H,4,7-8,11H2,1-3H3/b12-6-,13-5+/t18-,24-/m1/s1

> <INCHI_KEY>
VTQAZVUVKZOQRT-CIYAXCQISA-N

> <FORMULA>
C24H25ClO6

> <MOLECULAR_WEIGHT>
444.91

> <EXACT_MASS>
444.1339662

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.24281651228752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3Z,6E,17R)-17-chloro-10,21-dihydroxy-7-(hydroxymethyl)-4,18,18-trimethyl-19-oxatetracyclo[10.7.1.1^{9,13}.0^{1,15}]henicosa-3,6,9(21),10,12,15-hexaene-14,20-dione

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.8701103783333344

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.746869087094243

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.13372366560095

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7335232799699485

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
120.25189999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3Z,6E,17R)-17-chloro-10,21-dihydroxy-7-(hydroxymethyl)-4,18,18-trimethyl-19-oxatetracyclo[10.7.1.1^{9,13}.0^{1,15}]henicosa-3,6,9(21),10,12,15-hexaene-14,20-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
   -0.8112    2.3290    2.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749    1.5521    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999    1.1413    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    0.7427   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177   -0.3201   -0.9140 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9631    0.1020   -1.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298    0.0291   -1.1623 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7012    1.2518   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -0.0192   -2.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -1.1708   -0.3484 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9924   -2.5884   -1.3322 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4411   -1.5002    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220   -1.1407    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -1.3854    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -1.3255    2.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914   -1.6286    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -1.6644   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -1.6647   -1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.6118   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259   -1.6352   -2.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -1.5616    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -1.5897    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -1.6096    2.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743   -1.0531    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537    0.4508    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5554    0.9647    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5838    2.3268    0.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    1.2132    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176    1.3034    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -1.5084   -1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -1.9392   -2.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1393    2.8084    2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    3.1361    2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    1.7044    3.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    1.1252    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346    0.3858   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    1.5943   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    1.2196   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098    2.1672   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    1.2190    0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    0.5112   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    0.5081   -3.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093   -1.0475   -2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821   -0.9059    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   -2.1068    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.6991   -2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -1.6735   -3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -1.6236    3.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984   -1.2921    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142   -1.5101    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9338    0.7662   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2445    0.4238    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8313    2.6335    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612    1.9238    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    0.8257   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    2.4159   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 17 30  1  0
 30 31  2  0
 29  2  1  0
 13  5  1  0
 22 16  1  0
 30  5  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  1
 12 45  1  0
 18 46  1  0
 20 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.811   2.329   2.336  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.675   1.552   1.017  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.500   1.141   0.628  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.901   0.743  -0.679  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.918  -0.320  -0.914  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.963   0.102  -1.596  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.230   0.029  -1.162  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.701   1.252  -0.396  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.128  -0.019  -2.414  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.591  -1.171  -0.348  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       4.992  -2.588  -1.332  0.00  0.00          Cl+0
HETATM   12  C   UNK     0       3.441  -1.500   0.511  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.222  -1.141   0.302  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.019  -1.385   1.086  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.504  -1.325   2.301  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.291  -1.629   0.464  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.200  -1.664  -0.976  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.313  -1.665  -1.727  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.599  -1.612  -1.156  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.526  -1.635  -2.266  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.716  -1.562   0.203  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.580  -1.590   1.063  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.767  -1.610   2.461  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.074  -1.053   0.673  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.154   0.451   0.795  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.555   0.965   0.672  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.584   2.327   0.840  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.156   1.213   1.022  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.918   1.303   0.235  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.168  -1.508  -1.577  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.960  -1.939  -2.381  0.00  0.00           O+0
HETATM   32  H   UNK     0       0.139   2.808   2.582  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.532   3.136   2.090  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.252   1.704   3.107  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.297   1.125   1.414  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.035   0.386  -1.228  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.216   1.594  -1.349  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.814   1.220  -0.406  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.410   2.167  -0.927  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.396   1.219   0.663  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.080   0.511  -2.241  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.622   0.508  -3.259  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.309  -1.048  -2.741  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.482  -0.906   0.302  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.604  -2.107   1.406  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.441  -1.699  -2.881  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.214  -1.674  -3.174  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.848  -1.624   3.337  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.398  -1.292   1.719  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.914  -1.510   0.176  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.934   0.766  -0.374  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.245   0.424   1.353  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.831   2.634   1.728  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.161   1.924   1.895  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.797   0.826  -0.683  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.090   2.416  -0.193  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3   29                                                  
CONECT    3    2    4   35                                                  
CONECT    4    3    5   36   37                                             
CONECT    5    4    6   13   30                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7   38   39   40                                             
CONECT    9    7   41   42   43                                             
CONECT   10    7   11   12   44                                             
CONECT   11   10                                                            
CONECT   12   10   13   45                                                  
CONECT   13   12   14    5                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   18   30                                                  
CONECT   18   17   19   46                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   47                                                       
CONECT   21   19   22   24                                                  
CONECT   22   21   23   16                                                  
CONECT   23   22   48                                                       
CONECT   24   21   25   49   50                                             
CONECT   25   24   26   28                                                  
CONECT   26   25   27   51   52                                             
CONECT   27   26   53                                                       
CONECT   28   25   29   54                                                  
CONECT   29   28    2   55   56                                             
CONECT   30   17   31    5                                                  
CONECT   31   30                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   12                                                            
CONECT   46   18                                                            
CONECT   47   20                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   24                                                            
CONECT   51   26                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   29                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

RDKit          3D

56 59  0  0  0  0  0  0  0  0999 V2000
   -0.8112    2.3290    2.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749    1.5521    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999    1.1413    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    0.7427   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177   -0.3201   -0.9140 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9631    0.1020   -1.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298    0.0291   -1.1623 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7012    1.2518   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -0.0192   -2.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -1.1708   -0.3484 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9924   -2.5884   -1.3322 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4411   -1.5002    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220   -1.1407    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -1.3854    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -1.3255    2.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914   -1.6286    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -1.6644   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -1.6647   -1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.6118   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259   -1.6352   -2.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -1.5616    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -1.5897    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -1.6096    2.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743   -1.0531    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537    0.4508    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5554    0.9647    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5838    2.3268    0.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    1.2132    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176    1.3034    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -1.5084   -1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -1.9392   -2.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1393    2.8084    2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    3.1361    2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    1.7044    3.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    1.1252    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346    0.3858   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    1.5943   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    1.2196   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098    2.1672   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    1.2190    0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    0.5112   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    0.5081   -3.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093   -1.0475   -2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821   -0.9059    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   -2.1068    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.6991   -2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -1.6735   -3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -1.6236    3.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984   -1.2921    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142   -1.5101    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9338    0.7662   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2445    0.4238    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8313    2.6335    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612    1.9238    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    0.8257   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    2.4159   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 17 30  1  0
 30 31  2  0
 29  2  1  0
 13  5  1  0
 22 16  1  0
 30  5  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  1
 12 45  1  0
 18 46  1  0
 20 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₅ClO₆

Average Mass

444.9100 Da

Monoisotopic Mass

444.13397 Da

IUPAC Name

(1R,3Z,6E,17R)-17-chloro-10,21-dihydroxy-7-(hydroxymethyl)-4,18,18-trimethyl-19-oxatetracyclo[10.7.1.1^{9,13}.0^{1,15}]henicosa-3,6,9(21),10,12,15-hexaene-14,20-dione

Traditional Name

(1R,3Z,6E,17R)-17-chloro-10,21-dihydroxy-7-(hydroxymethyl)-4,18,18-trimethyl-19-oxatetracyclo[10.7.1.1^{9,13}.0^{1,15}]henicosa-3,6,9(21),10,12,15-hexaene-14,20-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C3C(=O)C4=C([H])[C@@]([H])(Cl)C(O[C@]4(C2=O)C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])\C([H])=C(C([H])([H])O[H])/C([H])([H])C1=C3O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H25ClO6/c1-12-4-5-13(11-26)8-14-17(27)9-15-19(20(14)28)21(29)16-10-18(25)23(2,3)31-24(16,7-6-12)22(15)30/h5-6,9-10,18,26-28H,4,7-8,11H2,1-3H3/b12-6-,13-5+/t18-,24-/m1/s1

InChI Key

VTQAZVUVKZOQRT-CIYAXCQISA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
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

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	3.76	ALOGPS
logP	3.87	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.13	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	120.25 m³·mol⁻¹	ChemAxon
Polarizability	45.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3e,6e,17r)-17-chloro-10,21-dihydroxy-7-(hydroxymethyl)-4,18,18-trimethyl-19-oxatetracyclo[10.7.1.1⁹,¹³.0¹,¹⁵]henicosa-3,6,9(21),10,12,15-hexaene-14,20-dione (NP0303554)

MOL for NP0303554 ((1r,3e,6e,17r)-17-chloro-10,21-dihydroxy-7-(hydroxymethyl)-4,18,18-trimethyl-19-oxatetracyclo[10.7.1.1⁹,¹³.0¹,¹⁵]henicosa-3,6,9(21),10,12,15-hexaene-14,20-dione)

3D MOL for NP0303554 ((1r,3e,6e,17r)-17-chloro-10,21-dihydroxy-7-(hydroxymethyl)-4,18,18-trimethyl-19-oxatetracyclo[10.7.1.1⁹,¹³.0¹,¹⁵]henicosa-3,6,9(21),10,12,15-hexaene-14,20-dione)

3D SDF for NP0303554 ((1r,3e,6e,17r)-17-chloro-10,21-dihydroxy-7-(hydroxymethyl)-4,18,18-trimethyl-19-oxatetracyclo[10.7.1.1⁹,¹³.0¹,¹⁵]henicosa-3,6,9(21),10,12,15-hexaene-14,20-dione)

3D-SDF for NP0303554 ((1r,3e,6e,17r)-17-chloro-10,21-dihydroxy-7-(hydroxymethyl)-4,18,18-trimethyl-19-oxatetracyclo[10.7.1.1⁹,¹³.0¹,¹⁵]henicosa-3,6,9(21),10,12,15-hexaene-14,20-dione)

PDB for NP0303554 ((1r,3e,6e,17r)-17-chloro-10,21-dihydroxy-7-(hydroxymethyl)-4,18,18-trimethyl-19-oxatetracyclo[10.7.1.1⁹,¹³.0¹,¹⁵]henicosa-3,6,9(21),10,12,15-hexaene-14,20-dione)

3D PDB for NP0303554 ((1r,3e,6e,17r)-17-chloro-10,21-dihydroxy-7-(hydroxymethyl)-4,18,18-trimethyl-19-oxatetracyclo[10.7.1.1⁹,¹³.0¹,¹⁵]henicosa-3,6,9(21),10,12,15-hexaene-14,20-dione)

SMILES for NP0303554 ((1r,3e,6e,17r)-17-chloro-10,21-dihydroxy-7-(hydroxymethyl)-4,18,18-trimethyl-19-oxatetracyclo[10.7.1.1⁹,¹³.0¹,¹⁵]henicosa-3,6,9(21),10,12,15-hexaene-14,20-dione)

INCHI for NP0303554 ((1r,3e,6e,17r)-17-chloro-10,21-dihydroxy-7-(hydroxymethyl)-4,18,18-trimethyl-19-oxatetracyclo[10.7.1.1⁹,¹³.0¹,¹⁵]henicosa-3,6,9(21),10,12,15-hexaene-14,20-dione)

Structure for NP0303554 ((1r,3e,6e,17r)-17-chloro-10,21-dihydroxy-7-(hydroxymethyl)-4,18,18-trimethyl-19-oxatetracyclo[10.7.1.1⁹,¹³.0¹,¹⁵]henicosa-3,6,9(21),10,12,15-hexaene-14,20-dione)

3D Structure for NP0303554 ((1r,3e,6e,17r)-17-chloro-10,21-dihydroxy-7-(hydroxymethyl)-4,18,18-trimethyl-19-oxatetracyclo[10.7.1.1⁹,¹³.0¹,¹⁵]henicosa-3,6,9(21),10,12,15-hexaene-14,20-dione)