NP-MRD: Showing NP-Card for Dichlorolissoclimide (NP0080565)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 01:34:07 UTC

Updated at

2022-04-29 01:34:08 UTC

NP-MRD ID

NP0080565

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dichlorolissoclimide

Description

(3R)-3-[(1S)-2-[(1R,3S,4aR,6R,7R,8aS)-6,7-dichloro-3-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-hydroxyethyl]-5-hydroxy-3,4-dihydro-2H-pyrrol-2-one belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. Dichlorolissoclimide is found in Lissoclinum sp. Based on a literature review very few articles have been published on (3R)-3-[(1S)-2-[(1R,3S,4aR,6R,7R,8aS)-6,7-dichloro-3-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-hydroxyethyl]-5-hydroxy-3,4-dihydro-2H-pyrrol-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203342D          

 27 29  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3819    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    3.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    3.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    2.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  6  0  0  0
 19 25  1  1  0  0  0
  6 26  1  1  0  0  0
  3 27  1  6  0  0  0
M  END

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
    0.0657   -3.1328    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526   -1.9412    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257   -1.7591    1.7840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8636   -1.2358    2.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561   -0.7710    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634   -0.3865   -0.1426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0123    0.3789   -0.8483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1943   -0.0363   -2.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442   -0.0491   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340    1.8591   -0.6896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5350    2.5465   -0.3175 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239    2.3120    0.3178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6046    4.0844    0.1091 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    1.5892    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    0.2275   -0.2138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3282    0.3001   -1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -0.7157    0.3047 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5139   -0.4133    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219    0.5099    0.9863 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3303    1.8259    0.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778    0.0671   -0.1089 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6490    1.1339   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    0.3684   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4883    0.8932   -1.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029   -0.9695   -0.4972 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941   -1.1024    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -2.0613    1.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699   -3.2377   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -4.0506    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -2.7445    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -0.8572    3.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -1.3713    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509    0.0431    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -1.3737   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267   -1.1364   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842    0.0778   -2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619    0.5852   -3.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176    0.2914    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1131    0.5508   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756   -1.0904   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480    2.3083   -1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873    2.2836    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706    1.5785    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464    2.2255   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    0.2055   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655    1.2731   -2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -0.5840   -2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234   -1.1547   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329   -0.1648    2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -1.4133    1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288    0.5752    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    2.0101   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020   -0.0057   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196    2.0016   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901    1.3767    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017   -1.7243   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  6
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 17  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6 15  1  0
 26 21  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  6
 12 42  1  1
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  6
 18 49  1  0
 18 50  1  0
 19 51  1  1
 20 52  1  0
 21 53  1  6
 22 54  1  0
 22 55  1  0
 25 56  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  1
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  6
M  END


  Mrv1652304292203342D          

 27 29  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3819    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    3.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    3.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    2.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  6  0  0  0
 19 25  1  1  0  0  0
  6 26  1  1  0  0  0
  3 27  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0080565

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)[C@@H](Cl)[C@H](Cl)C[C@@]2(C)[C@@H](C[C@H](O)[C@H]3CC(=O)NC3=O)C(=C)[C@@H](O)C[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C20H29Cl2NO4/c1-9-11(6-14(25)10-5-16(26)23-18(10)27)20(4)8-12(21)17(22)19(2,3)15(20)7-13(9)24/h10-15,17,24-25H,1,5-8H2,2-4H3,(H,23,26,27)/t10-,11+,12-,13+,14+,15+,17+,20+/m1/s1

> <INCHI_KEY>
RXKVVHDLUDIYSP-HHJNVPGZSA-N

> <FORMULA>
C20H29Cl2NO4

> <MOLECULAR_WEIGHT>
418.36

> <EXACT_MASS>
417.1473638

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.68201037600308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-[(1S)-2-[(1R,3S,4aR,6R,7R,8aS)-6,7-dichloro-3-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-dione

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
1.808003046666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.809775928155481

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.033857862324295

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2731180528840702

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
103.5402

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(1S)-2-[(1R,3S,4aR,6R,7R,8aS)-6,7-dichloro-3-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.580   4.755   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.104   6.220   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.009   7.466   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -0.564   6.220   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.088   4.755   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.377   4.279   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0       5.335  -3.080   0.000  0.00  0.00          Cl+0
HETATM   25 Cl   UNK     0       5.335  -0.000   0.000  0.00  0.00          Cl+0
HETATM   26  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1                                                            
CONECT    3    1    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7   18   26                                             
CONECT    7    6    1    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18    6   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20    5   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20                                                            
CONECT   25   19                                                            
CONECT   26    6                                                            
CONECT   27    3                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₉Cl₂NO₄

Average Mass

418.3600 Da

Monoisotopic Mass

417.14736 Da

IUPAC Name

(3R)-3-[(1S)-2-[(1R,3S,4aR,6R,7R,8aS)-6,7-dichloro-3-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-dione

Traditional Name

(3R)-3-[(1S)-2-[(1R,3S,4aR,6R,7R,8aS)-6,7-dichloro-3-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-dione

CAS Registry Number

Not Available

SMILES

CC1(C)[C@@H](Cl)[C@H](Cl)C[C@@]2(C)[C@@H](C[C@H](O)[C@H]3CC(=O)NC3=O)C(=C)[C@@H](O)C[C@@H]12

InChI Identifier

InChI=1S/C20H29Cl2NO4/c1-9-11(6-14(25)10-5-16(26)23-18(10)27)20(4)8-12(21)17(22)19(2,3)15(20)7-13(9)24/h10-15,17,24-25H,1,5-8H2,2-4H3,(H,23,26,27)/t10-,11+,12-,13+,14+,15+,17+,20+/m1/s1

InChI Key

RXKVVHDLUDIYSP-HHJNVPGZSA-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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lissoclinum sp.	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolines

Sub Class

Not Available

Direct Parent

Pyrrolines

Alternative Parents

Substituents

Pyrroline
Cyclic alcohol
Lactim
N-acylimine
Secondary alcohol
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl chloride
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	2.6	ALOGPS
logP	1.81	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	10.03	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.54 m³·mol⁻¹	ChemAxon
Polarizability	42.68 Å³	ChemAxon
Number of Rings	3	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

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

163016914

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Dichlorolissoclimide (NP0080565)

MOL for NP0080565 (Dichlorolissoclimide)

3D MOL for NP0080565 (Dichlorolissoclimide)

3D SDF for NP0080565 (Dichlorolissoclimide)

3D-SDF for NP0080565 (Dichlorolissoclimide)

PDB for NP0080565 (Dichlorolissoclimide)

3D PDB for NP0080565 (Dichlorolissoclimide)

SMILES for NP0080565 (Dichlorolissoclimide)

INCHI for NP0080565 (Dichlorolissoclimide)

Structure for NP0080565 (Dichlorolissoclimide)

3D Structure for NP0080565 (Dichlorolissoclimide)