NP-MRD: Showing NP-Card for (1r,3r,4r,5r,6r,8s,18r,19s)-3-chloro-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.0⁵,¹⁹.0⁶,⁸.0¹⁰,¹⁸.0¹²,¹⁷]icosa-10,12,14,16-tetraene-18,19-diol (NP0325734)

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Record Information

Version

2.0

Created at

2022-09-12 06:43:06 UTC

Updated at

2022-09-12 06:43:07 UTC

NP-MRD ID

NP0325734

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3r,4r,5r,6r,8s,18r,19s)-3-chloro-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.0⁵,¹⁹.0⁶,⁸.0¹⁰,¹⁸.0¹²,¹⁷]icosa-10,12,14,16-tetraene-18,19-diol

Description

Ambiguine D isonitrile belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Based on a literature review very few articles have been published on Ambiguine D isonitrile.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122208432D          

 32 37  0  0  1  0            999 V2000
    4.4743   -2.0162    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.6577   -1.8985    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8412   -1.7809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4686   -1.2452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1689   -0.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411   -0.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7793    0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    0.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    0.3922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -0.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826   -1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243   -0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -0.8933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4731   -0.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -1.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7041   -1.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -2.3210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9720   -3.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963   -3.0861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1789   -3.8170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -2.3893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0478   -2.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646   -2.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -3.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -2.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -3.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -2.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 28 29  2  0  0  0  0
 22 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END

     RDKit          3D

 61 66  0  0  0  0  0  0  0  0999 V2000
   -0.9505    0.3491   -2.8000 C   0  0  0  0  0  3  0  0  0  0  0  0
   -1.0920   -0.0112   -1.7085 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.2782   -0.4496   -0.3649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4146    0.2779    0.2290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4089    0.5499    1.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358    1.5847    0.5478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5121    2.6113    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617    3.9329    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    2.8931    2.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638    2.2116    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    3.0801   -0.3072 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5274   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346    2.9141   -1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812    2.0209   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855    0.6928   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    0.3200   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005    1.2316   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    0.9950    0.5389 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1257    1.0966    1.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -0.3283    0.3160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1570   -0.9161    1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -1.2944   -0.3531 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5692   -2.6706    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -2.8809   -0.8677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2468   -4.5194   -0.5436 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024   -1.9195   -0.4755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3738   -2.4200    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100   -1.9084   -1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -2.1187   -1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584   -1.0885   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400   -1.3376    1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -1.9940   -0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243   -0.2525    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772    2.0546    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918    3.7668   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623    4.3804   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923    4.6201    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    3.2733    2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808    1.9482    2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531    3.5729    2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    3.9501   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.3261   -2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546   -0.0370   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9419    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -0.2125    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983   -1.1274   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131   -2.6872    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549   -3.4896   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -2.7827   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -1.6878    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657   -3.2814    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -2.8710    1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -1.7068   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4930   -2.3295   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448   -2.0939   -2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130   -1.5948    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712   -2.1718    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -0.4502    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162   -3.0112   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -1.5370   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501   -1.9418   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
 30 32  1  0
 30 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  6
 28 29  2  3
 26  3  1  0
  3  2  1  6
  2  1  3  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  1
 16 30  1  0
 20 22  1  0
 20  3  1  0
  6  4  1  0
 18 10  1  0
 17 12  2  0
 31 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 32 61  1  0
 22 46  1  6
 23 47  1  0
 23 48  1  0
 24 49  1  6
 27 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 29 55  1  0
  4 33  1  1
  6 34  1  1
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 19 44  1  0
 21 45  1  0
M  CHG  2   1  -1   2   1
M  END


  Mrv1652309122208432D          

 32 37  0  0  1  0            999 V2000
    4.4743   -2.0162    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.6577   -1.8985    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8412   -1.7809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4686   -1.2452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1689   -0.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411   -0.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7793    0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    0.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    0.3922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -0.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826   -1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243   -0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -0.8933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4731   -0.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -1.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7041   -1.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -2.3210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9720   -3.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963   -3.0861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1789   -3.8170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -2.3893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0478   -2.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646   -2.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -3.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -2.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -3.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -2.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 28 29  2  0  0  0  0
 22 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
NP0325734

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@@]3([N+]#[C-])[C@H]4O[C@H]4C(C)(C)C4=NC5=CC=CC1=C5[C@]4(O)[C@]23O

> <INCHI_IDENTIFIER>
InChI=1S/C26H29ClN2O3/c1-8-23(6)16(27)12-15-21(2,3)13-10-9-11-14-17(13)24(30)20(29-14)22(4,5)18-19(32-18)25(23,28-7)26(15,24)31/h8-11,15-16,18-19,30-31H,1,12H2,2-6H3/t15-,16-,18-,19+,23+,24-,25+,26-/m1/s1

> <INCHI_KEY>
BEUWKFSFCQGVEY-QJQSJIDVSA-N

> <FORMULA>
C26H29ClN2O3

> <MOLECULAR_WEIGHT>
452.98

> <EXACT_MASS>
452.1866705

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.64189539483701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4R,5R,6R,8S,18R,19S)-3-chloro-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.0^{5,19}.0^{6,8}.0^{10,18}.0^{12,17}]icosa-10,12,14,16-tetraene-18,19-diol

> <JCHEM_LOGP>
2.4347792921240554

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.545424298723514

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.192120539455843

> <JCHEM_PKA_STRONGEST_BASIC>
4.355579852728953

> <JCHEM_POLAR_SURFACE_AREA>
69.71000000000001

> <JCHEM_REFRACTIVITY>
132.45

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4R,5R,6R,8S,18R,19S)-3-chloro-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.0^{5,19}.0^{6,8}.0^{10,18}.0^{12,17}]icosa-10,12,14,16-tetraene-18,19-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       8.352  -3.764   0.000  0.00  0.00           C-1
HETATM    2  N   UNK     0       6.828  -3.544   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       5.303  -3.324   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.475  -2.324   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.782  -1.510   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.423  -0.785   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.188   0.134   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.359   1.134   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.474   1.499   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.699  -0.258   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.406   0.732   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.825  -0.239   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.714  -0.176   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.539  -1.476   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.825  -2.841   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.714  -2.904   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.539  -1.604   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.077  -1.667   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.617  -1.616   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.791  -3.032   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.048  -2.141   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.967  -4.333   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.681  -5.697   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.220  -5.761   0.000  0.00  0.00           C+0
HETATM   25 Cl   UNK     0       5.934  -7.125   0.000  0.00  0.00          Cl+0
HETATM   26  C   UNK     0       6.044  -4.460   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.556  -4.166   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.401  -5.189   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.447  -6.729   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.428  -4.269   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.311  -5.804   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.090  -5.030   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20   26                                             
CONECT    4    3    5    6                                                  
CONECT    5    4    6                                                       
CONECT    6    5    4    7                                                  
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   30                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   10   19   20                                             
CONECT   19   18                                                            
CONECT   20   18    3   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    3   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   22   16   31   32                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₉ClN₂O₃

Average Mass

452.9800 Da

Monoisotopic Mass

452.18667 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@@]3([N+]#[C-])[C@H]4O[C@H]4C(C)(C)C4=NC5=CC=CC1=C5[C@]4(O)[C@]23O

InChI Identifier

InChI=1S/C26H29ClN2O3/c1-8-23(6)16(27)12-15-21(2,3)13-10-9-11-14-17(13)24(30)20(29-14)22(4,5)18-19(32-18)25(23,28-7)26(15,24)31/h8-11,15-16,18-19,30-31H,1,12H2,2-6H3/t15-,16-,18-,19+,23+,24-,25+,26-/m1/s1

InChI Key

BEUWKFSFCQGVEY-QJQSJIDVSA-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 tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
3-alkylindole
Indole or derivatives
Isoindole or derivatives
Cyclic alcohol
Tertiary alcohol
1,2-diol
Ketimine
Dialkyl ether
Oxirane
Ether
Organic isocyanide
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Alkyl halide
Organopnictogen compound
Imine
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organic zwitterion
Alkyl chloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038430

Chemspider ID

10249746

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21610115

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3r,4r,5r,6r,8s,18r,19s)-3-chloro-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.0⁵,¹⁹.0⁶,⁸.0¹⁰,¹⁸.0¹²,¹⁷]icosa-10,12,14,16-tetraene-18,19-diol (NP0325734)

MOL for NP0325734 ((1r,3r,4r,5r,6r,8s,18r,19s)-3-chloro-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.0⁵,¹⁹.0⁶,⁸.0¹⁰,¹⁸.0¹²,¹⁷]icosa-10,12,14,16-tetraene-18,19-diol)

3D MOL for NP0325734 ((1r,3r,4r,5r,6r,8s,18r,19s)-3-chloro-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.0⁵,¹⁹.0⁶,⁸.0¹⁰,¹⁸.0¹²,¹⁷]icosa-10,12,14,16-tetraene-18,19-diol)

3D SDF for NP0325734 ((1r,3r,4r,5r,6r,8s,18r,19s)-3-chloro-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.0⁵,¹⁹.0⁶,⁸.0¹⁰,¹⁸.0¹²,¹⁷]icosa-10,12,14,16-tetraene-18,19-diol)

3D-SDF for NP0325734 ((1r,3r,4r,5r,6r,8s,18r,19s)-3-chloro-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.0⁵,¹⁹.0⁶,⁸.0¹⁰,¹⁸.0¹²,¹⁷]icosa-10,12,14,16-tetraene-18,19-diol)

PDB for NP0325734 ((1r,3r,4r,5r,6r,8s,18r,19s)-3-chloro-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.0⁵,¹⁹.0⁶,⁸.0¹⁰,¹⁸.0¹²,¹⁷]icosa-10,12,14,16-tetraene-18,19-diol)

3D PDB for NP0325734 ((1r,3r,4r,5r,6r,8s,18r,19s)-3-chloro-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.0⁵,¹⁹.0⁶,⁸.0¹⁰,¹⁸.0¹²,¹⁷]icosa-10,12,14,16-tetraene-18,19-diol)

SMILES for NP0325734 ((1r,3r,4r,5r,6r,8s,18r,19s)-3-chloro-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.0⁵,¹⁹.0⁶,⁸.0¹⁰,¹⁸.0¹²,¹⁷]icosa-10,12,14,16-tetraene-18,19-diol)

INCHI for NP0325734 ((1r,3r,4r,5r,6r,8s,18r,19s)-3-chloro-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.0⁵,¹⁹.0⁶,⁸.0¹⁰,¹⁸.0¹²,¹⁷]icosa-10,12,14,16-tetraene-18,19-diol)

Structure for NP0325734 ((1r,3r,4r,5r,6r,8s,18r,19s)-3-chloro-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.0⁵,¹⁹.0⁶,⁸.0¹⁰,¹⁸.0¹²,¹⁷]icosa-10,12,14,16-tetraene-18,19-diol)

3D Structure for NP0325734 ((1r,3r,4r,5r,6r,8s,18r,19s)-3-chloro-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.0⁵,¹⁹.0⁶,⁸.0¹⁰,¹⁸.0¹²,¹⁷]icosa-10,12,14,16-tetraene-18,19-diol)