NP-MRD: Showing NP-Card for Clavidol (NP0024454)

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Record Information

Version

2.0

Created at

2021-06-19 16:49:44 UTC

Updated at

2021-06-29 23:48:48 UTC

NP-MRD ID

NP0024454

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Clavidol

Provided By

JEOL Database JEOL Logo

Description

Clavidol is found in Laurencia viridis. Clavidol was first documented in 2002 (Souto, M. L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118493D          

 92 94  0  0  0  0            999 V2000
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    1.0432   -2.3159   -3.2676 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192118493D          

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M  END
> <DATABASE_ID>
NP0024454

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])C([H])([H])[C@@]1(O[H])C([H])([H])[H])[C@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(Br)C([H])([H])C1([H])[H])C([H])([H])[H])[C@@]1(O[C@]([H])(C([H])([H])C1([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H55BrO6/c1-20(12-13-22(32)29(7)19-16-23(36-29)26(2,3)33)10-9-11-24-28(6,34)17-15-25(35-24)30(8)18-14-21(31)27(4,5)37-30/h20-25,32-34H,9-19H2,1-8H3/t20-,21-,22+,23-,24-,25-,28+,29-,30+/m1/s1

> <INCHI_KEY>
QWXKUMIUBUIBJK-BFRCKRDXSA-N

> <FORMULA>
C30H55BrO6

> <MOLECULAR_WEIGHT>
591.668

> <EXACT_MASS>
590.318202

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
63.3903561557049

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,2'S,5S,5'R,6R)-5'-bromo-6-[(4R,7S)-7-hydroxy-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylheptyl]-2',5,6',6'-tetramethyl-[2,2'-bioxane]-5-ol

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
5.38445600633333

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.123332063029327

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.627912954873068

> <JCHEM_PKA_STRONGEST_BASIC>
-3.093974123874669

> <JCHEM_POLAR_SURFACE_AREA>
88.38000000000001

> <JCHEM_REFRACTIVITY>
150.779

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,2'S,5S,5'R,6R)-5'-bromo-6-[(4R,7S)-7-hydroxy-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylheptyl]-2',5,6',6'-tetramethyl-[2,2'-bioxane]-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 94  0  0  0  0  0  0  0  0999 V2000
    1.4907   -1.0435   -3.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -2.3159   -3.2676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3947   -2.2007   -2.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474   -2.0158   -3.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944   -2.1081   -3.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383   -1.1073   -2.1884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8731    0.2058   -2.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508    1.1854   -1.5872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3367    2.5371   -2.0857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1031    3.0577   -3.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    2.3573   -2.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775    2.1091   -1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373    2.7058   -0.0133 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0958    3.1310    1.1335 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    3.8876   -0.2088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7513    5.1545   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849    4.2661    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    3.5431   -1.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994    1.3013   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286   -0.0656   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277   -1.1401   -1.7423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7110   -0.9120   -2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372   -2.4012   -1.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -2.7120   -2.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528   -1.7110   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -2.1257    0.0267 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8751   -3.4126    0.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952   -1.1246    1.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9911    0.2021    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   -0.9047    2.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   -0.6601    3.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -1.6415    3.4635 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8990   -1.3426    4.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9034   -2.5014    4.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6548   -0.0376    4.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -1.2386    5.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571   -1.7013    2.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476   -1.1054   -4.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -0.1527   -3.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -0.8972   -4.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -3.1313   -4.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -3.1067   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -1.3565   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -2.7847   -4.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055   -1.0484   -4.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5389   -1.9303   -4.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900   -3.1302   -2.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185   -1.3704   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    0.8234   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    3.9970   -3.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902    2.3411   -4.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1431    3.2983   -3.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191    3.2646   -3.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    1.5527   -3.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    1.0282   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    2.4942   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503    1.9130    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604    5.6218   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    4.9553   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156    5.8968   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555    5.0299    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    4.6526    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005    3.4001    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0515    1.6846   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4634    1.9991   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9873    0.0097   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4114   -0.3775    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7374   -0.8325   -2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7169   -1.7608   -3.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829   -0.0057   -3.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793   -3.0749   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -2.8480   -2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -3.6928   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -1.6485   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892   -0.7193   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847   -2.2585   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312   -3.5770    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    0.8562    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025    0.7480    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    0.0265    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -0.0855    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -1.8075    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    0.3792    3.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -0.8469    4.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896   -2.6355    3.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3980   -3.4414    4.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482   -2.3360    5.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4307   -2.6315    3.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925    0.8313    4.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358   -0.0427    3.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317    0.1256    5.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683   -1.0667    6.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
  4  3  1  0
 12 11  1  0
  3  2  1  0
 11  9  1  0
  2  1  1  0
  9 18  1  0
  2 24  1  0
  8  7  1  0
 24 25  1  0
 15 13  1  0
 25 26  1  0
 26 28  1  0
 28 37  1  0
 28 29  1  6
 32 33  1  0
 37 32  1  0
 33 34  1  0
 32 31  1  0
 33 35  1  0
 31 30  1  0
 33 36  1  1
  8 19  1  0
 21 22  1  0
  7  6  1  0
  9 10  1  6
  6 21  1  0
 15 16  1  6
 21 20  1  0
 15 17  1  0
 20 19  1  0
 13 14  1  0
  9  8  1  0
  8 49  1  1
 30 28  1  0
  6 48  1  1
  6  5  1  0
 26 27  1  0
 15 18  1  0
 21 23  1  1
  5  4  1  0
 32 85  1  1
 31 83  1  0
 31 84  1  0
 30 81  1  0
 30 82  1  0
 13 57  1  1
 12 55  1  0
 12 56  1  0
 11 53  1  0
 11 54  1  0
 20 66  1  0
 20 67  1  0
 19 64  1  0
 19 65  1  0
  5 46  1  0
  5 47  1  0
  4 44  1  0
  4 45  1  0
  3 42  1  0
  3 43  1  0
  2 41  1  6
  1 38  1  0
  1 39  1  0
  1 40  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  6
 29 78  1  0
 29 79  1  0
 29 80  1  0
 34 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 17 63  1  0
 27 77  1  0
 23 71  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.491  -1.044  -3.993  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.043  -2.316  -3.268  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.395  -2.201  -2.722  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.447  -2.016  -3.819  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.894  -2.108  -3.307  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.238  -1.107  -2.188  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.873   0.206  -2.634  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.951   1.185  -1.587  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.337   2.537  -2.086  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.103   3.058  -3.317  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.862   2.357  -2.498  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.078   2.109  -1.321  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.437   2.706  -0.013  0.00  0.00           C+0
HETATM   14 Br   UNK     0       1.096   3.131   1.133  0.00  0.00          Br+0
HETATM   15  C   UNK     0      -1.406   3.888  -0.209  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.751   5.154  -0.786  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.085   4.266   1.121  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.508   3.543  -1.074  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.399   1.301  -1.088  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.929  -0.066  -0.657  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.728  -1.140  -1.742  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.711  -0.912  -2.899  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.037  -2.401  -1.137  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.042  -2.712  -2.156  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.153  -1.711  -0.996  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.221  -2.126   0.027  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.875  -3.413   0.559  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.395  -1.125   1.200  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.991   0.202   0.712  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.118  -0.905   2.017  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.648  -0.660   3.410  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.811  -1.642   3.463  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.899  -1.343   4.521  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.903  -2.501   4.578  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.655  -0.038   4.247  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.272  -1.239   5.806  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.357  -1.701   2.128  0.00  0.00           O+0
HETATM   38  H   UNK     0       2.548  -1.105  -4.273  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.354  -0.153  -3.373  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.921  -0.897  -4.916  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.060  -3.131  -4.003  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.633  -3.107  -2.151  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.453  -1.357  -2.027  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.310  -2.785  -4.589  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.306  -1.048  -4.314  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.539  -1.930  -4.175  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.090  -3.130  -2.963  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.619  -1.370  -1.320  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.348   0.823  -0.746  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.663   3.997  -3.674  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.090   2.341  -4.144  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.143   3.298  -3.075  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.519   3.265  -3.011  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.748   1.553  -3.235  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.211   1.028  -1.185  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.069   2.494  -1.591  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.950   1.913   0.544  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.060   5.622  -0.077  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.198   4.955  -1.706  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.516   5.897  -1.046  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.856   5.030   0.960  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.378   4.653   1.861  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.600   3.400   1.552  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.051   1.685  -1.879  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.463   1.999  -0.246  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.987   0.010  -0.379  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.411  -0.378   0.261  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.737  -0.833  -2.522  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.717  -1.761  -3.591  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.483  -0.006  -3.468  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.079  -3.075  -1.837  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.033  -2.848  -2.607  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.747  -3.693  -1.762  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.181  -1.649  -0.493  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.389  -0.719  -1.391  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.185  -2.259  -0.480  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.531  -3.577   1.264  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.255   0.856   1.550  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.303   0.748   0.061  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.923   0.027   0.162  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.497  -0.086   1.645  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.495  -1.808   2.032  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.977   0.379   3.501  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.903  -0.847   4.189  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.390  -2.636   3.671  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.398  -3.441   4.828  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.648  -2.336   5.365  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.431  -2.632   3.628  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.992   0.831   4.310  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.136  -0.043   3.264  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.432   0.126   5.003  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.968  -1.067   6.464  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3    1   24   41                                             
CONECT    3    4    2   42   43                                             
CONECT    4    3    5   44   45                                             
CONECT    5    6    4   46   47                                             
CONECT    6    7   21   48    5                                             
CONECT    7    8    6                                                       
CONECT    8    7   19    9   49                                             
CONECT    9   11   18   10    8                                             
CONECT   10    9   50   51   52                                             
CONECT   11   12    9   53   54                                             
CONECT   12   13   11   55   56                                             
CONECT   13   12   15   14   57                                             
CONECT   14   13                                                            
CONECT   15   13   16   17   18                                             
CONECT   16   15   58   59   60                                             
CONECT   17   15   61   62   63                                             
CONECT   18    9   15                                                       
CONECT   19    8   20   64   65                                             
CONECT   20   21   19   66   67                                             
CONECT   21   22    6   20   23                                             
CONECT   22   21   68   69   70                                             
CONECT   23   21   71                                                       
CONECT   24    2   25   72   73                                             
CONECT   25   24   26   74   75                                             
CONECT   26   25   28   27   76                                             
CONECT   27   26   77                                                       
CONECT   28   26   37   29   30                                             
CONECT   29   28   78   79   80                                             
CONECT   30   31   28   81   82                                             
CONECT   31   32   30   83   84                                             
CONECT   32   33   37   31   85                                             
CONECT   33   32   34   35   36                                             
CONECT   34   33   86   87   88                                             
CONECT   35   33   89   90   91                                             
CONECT   36   33   92                                                       
CONECT   37   28   32                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    8                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   35                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  188    0
END

RDKit          3D

92 94  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₅BrO₆

Average Mass

591.6680 Da

Monoisotopic Mass

590.31820 Da

IUPAC Name

(2R,2'S,5S,5'R,6R)-5'-bromo-6-[(4R,7S)-7-hydroxy-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylheptyl]-2',5,6',6'-tetramethyl-[2,2'-bioxane]-5-ol

Traditional Name

(2R,2'S,5S,5'R,6R)-5'-bromo-6-[(4R,7S)-7-hydroxy-7-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylheptyl]-2',5,6',6'-tetramethyl-[2,2'-bioxane]-5-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])C([H])([H])[C@@]1(O[H])C([H])([H])[H])[C@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(Br)C([H])([H])C1([H])[H])C([H])([H])[H])[C@@]1(O[C@]([H])(C([H])([H])C1([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H55BrO6/c1-20(12-13-22(32)29(7)19-16-23(36-29)26(2,3)33)10-9-11-24-28(6,34)17-15-25(35-24)30(8)18-14-21(31)27(4,5)37-30/h20-25,32-34H,9-19H2,1-8H3/t20-,21-,22+,23-,24-,25-,28+,29-,30+/m1/s1

InChI Key

QWXKUMIUBUIBJK-BFRCKRDXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Laurencia viridis	JEOL database	Souto, M. L., et al, Tetrahedron 58, 8119 (2002)

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	5.37	ALOGPS
logP	5.38	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.38 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	150.78 m³·mol⁻¹	ChemAxon
Polarizability	63.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Souto, M. L., et al. (2002). Souto, M. L., et al, Tetrahedron 58, 8119 (2002). Tetrahedron.

Showing NP-Card for Clavidol (NP0024454)

MOL for NP0024454 (Clavidol)

3D MOL for NP0024454 (Clavidol)

3D SDF for NP0024454 (Clavidol)

3D-SDF for NP0024454 (Clavidol)

PDB for NP0024454 (Clavidol)

3D PDB for NP0024454 (Clavidol)

SMILES for NP0024454 (Clavidol)

INCHI for NP0024454 (Clavidol)

Structure for NP0024454 (Clavidol)

3D Structure for NP0024454 (Clavidol)