NP-MRD: Showing NP-Card for (2r,4s,5s,7r,8s)-7-(acetyloxy)-2-(1-bromopropyl)-5-chloro-8-[(2z)-pent-2-en-4-yn-1-yl]oxocan-4-yl acetate (NP0196778)

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Record Information

Version

2.0

Created at

2022-09-04 14:55:27 UTC

Updated at

2022-09-04 14:55:27 UTC

NP-MRD ID

NP0196778

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,4s,5s,7r,8s)-7-(acetyloxy)-2-(1-bromopropyl)-5-chloro-8-[(2z)-pent-2-en-4-yn-1-yl]oxocan-4-yl acetate

Description

(2R)-2beta-[1-Bromopropyl]-5beta-chloro-8alpha-[(2Z)-2-pentene-4-ynyl]oxocane-4alpha,7beta-diol diacetate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. (2r,4s,5s,7r,8s)-7-(acetyloxy)-2-(1-bromopropyl)-5-chloro-8-[(2z)-pent-2-en-4-yn-1-yl]oxocan-4-yl acetate is found in Laurencia obtusa. Based on a literature review very few articles have been published on (2R)-2beta-[1-Bromopropyl]-5beta-chloro-8alpha-[(2Z)-2-pentene-4-ynyl]oxocane-4alpha,7beta-diol diacetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042216552D          

 26 26  0  0  1  0            999 V2000
    1.7103    4.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    3.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    3.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7581    1.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8988    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -0.3020    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1363    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9959   -1.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -1.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -1.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3497   -0.9331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3497    1.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466    1.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601    0.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    2.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END

     RDKit          3D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -5.2403   -0.5963    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433   -0.5184   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533   -0.4287   -1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -0.8011   -2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -1.3312   -1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863   -0.3904   -1.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1531   -0.8652   -0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860   -1.5262    0.7148 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6227   -2.8926    0.5889 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1383   -4.0226    2.1132 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0289   -3.1347    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263   -2.8254    1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -0.6188    1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    0.6253    1.1244 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4349    1.0309    1.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    1.0489    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    1.4704    1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    0.6819    0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932    1.7629    1.0164 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8661    2.9367   -0.1793 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    1.4126    0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    1.0042   -0.6915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7770    1.9626   -1.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    2.7999   -2.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036    3.8155   -3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989    2.6995   -2.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6003   -0.6787    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0154   -0.0498   -2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531   -0.7395   -3.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229   -2.3435   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197   -1.3486   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -0.3193   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -1.6756    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201   -3.3642   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967   -2.6936   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481   -4.2480    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384   -3.5122    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795   -3.1183    2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713   -1.8177    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -1.0329    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.2973    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    0.3376    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    0.7910    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8014    1.5773    3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467    2.4869    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    2.2998    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028    2.3779    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968    0.7390    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842    1.1039   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    4.5871   -3.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    4.2918   -2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808    3.3469   -4.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11  9  1  0
  9 10  1  0
  9  8  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  3  0
  6  7  1  0
  7  8  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 11 35  1  0
 11 36  1  0
  9 34  1  6
  8 33  1  1
 13 40  1  0
 13 41  1  0
 14 42  1  6
 17 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  1
 21 47  1  0
 21 48  1  0
 22 49  1  1
 25 50  1  0
 25 51  1  0
 25 52  1  0
  6 32  1  6
  5 30  1  0
  5 31  1  0
  4 29  1  0
  3 28  1  0
  1 27  1  0
M  END


  Mrv1652309042216552D          

 26 26  0  0  1  0            999 V2000
    1.7103    4.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    3.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    3.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7581    1.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8988    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -0.3020    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1363    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9959   -1.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -1.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -1.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3497   -0.9331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3497    1.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466    1.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601    0.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    2.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0196778

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(Br)[C@H]1C[C@H](OC(C)=O)[C@@H](Cl)C[C@@H](OC(C)=O)[C@H](C\C=C/C#C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26BrClO5/c1-5-7-8-9-16-19(25-13(4)23)10-15(21)18(24-12(3)22)11-17(26-16)14(20)6-2/h1,7-8,14-19H,6,9-11H2,2-4H3/b8-7-/t14?,15-,16-,17+,18-,19+/m0/s1

> <INCHI_KEY>
IZUAHIQVPWUNPB-SYCPSLIESA-N

> <FORMULA>
C19H26BrClO5

> <MOLECULAR_WEIGHT>
449.77

> <EXACT_MASS>
448.065215

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.823027517460005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S,5S,7R,8S)-7-(acetyloxy)-2-(1-bromopropyl)-5-chloro-8-[(2Z)-pent-2-en-4-yn-1-yl]oxocan-4-yl acetate

> <JCHEM_LOGP>
3.371358411

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.193914938953456

> <JCHEM_POLAR_SURFACE_AREA>
61.830000000000005

> <JCHEM_REFRACTIVITY>
103.27959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5S,7R,8S)-7-(acetyloxy)-2-(1-bromopropyl)-5-chloro-8-[(2Z)-pent-2-en-4-yn-1-yl]oxocan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       3.193   8.172   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.859   7.402   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.525   6.632   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.525   5.092   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.859   4.322   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.859   2.782   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.282   2.193   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.871   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.411   0.770   0.000  0.00  0.00           C+0
HETATM   10 Br   UNK     0       6.181  -0.564   0.000  0.00  0.00          Br+0
HETATM   11  C   UNK     0       6.181   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.721   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.282  -0.653   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.859  -1.242   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.859  -2.782   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.525  -3.552   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.525  -5.092   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.808  -2.782   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.436  -0.653   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      -0.653  -1.742   0.000  0.00  0.00          Cl+0
HETATM   21  C   UNK     0      -0.153   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.436   2.193   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.653   3.282   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.140   2.883   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.539   1.396   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.229   3.972   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21    6   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2b-[1-Bromopropyl]-5b-chloro-8a-[(2Z)-2-pentene-4-ynyl]oxocane-4a,7b-diol diacetate	Generator
(2R)-2b-[1-Bromopropyl]-5b-chloro-8a-[(2Z)-2-pentene-4-ynyl]oxocane-4a,7b-diol diacetic acid	Generator
(2R)-2beta-[1-Bromopropyl]-5beta-chloro-8alpha-[(2Z)-2-pentene-4-ynyl]oxocane-4alpha,7beta-diol diacetic acid	Generator
(2R)-2Β-[1-bromopropyl]-5β-chloro-8α-[(2Z)-2-pentene-4-ynyl]oxocane-4α,7β-diol diacetate	Generator
(2R)-2Β-[1-bromopropyl]-5β-chloro-8α-[(2Z)-2-pentene-4-ynyl]oxocane-4α,7β-diol diacetic acid	Generator

Chemical Formula

C₁₉H₂₆BrClO₅

Average Mass

449.7700 Da

Monoisotopic Mass

448.06522 Da

IUPAC Name

(2R,4S,5S,7R,8S)-7-(acetyloxy)-2-(1-bromopropyl)-5-chloro-8-[(2Z)-pent-2-en-4-yn-1-yl]oxocan-4-yl acetate

Traditional Name

(2R,4S,5S,7R,8S)-7-(acetyloxy)-2-(1-bromopropyl)-5-chloro-8-[(2Z)-pent-2-en-4-yn-1-yl]oxocan-4-yl acetate

CAS Registry Number

Not Available

SMILES

CCC(Br)[C@H]1C[C@H](OC(C)=O)[C@@H](Cl)C[C@@H](OC(C)=O)[C@H](C\C=C/C#C)O1

InChI Identifier

InChI=1S/C19H26BrClO5/c1-5-7-8-9-16-19(25-13(4)23)10-15(21)18(24-12(3)22)11-17(26-16)14(20)6-2/h1,7-8,14-19H,6,9-11H2,2-4H3/b8-7-/t14?,15-,16-,17+,18-,19+/m0/s1

InChI Key

IZUAHIQVPWUNPB-SYCPSLIESA-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

Species Name	Source	Reference
Laurencia obtusa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Carboxylic acid ester
Acetylide
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Ether
Alkyl bromide
Organochloride
Organobromide
Organohalogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	3.37	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	103.28 m³·mol⁻¹	ChemAxon
Polarizability	41.82 Å³	ChemAxon
Number of Rings	1	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

9081732

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10906473

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,4s,5s,7r,8s)-7-(acetyloxy)-2-(1-bromopropyl)-5-chloro-8-[(2z)-pent-2-en-4-yn-1-yl]oxocan-4-yl acetate (NP0196778)

MOL for NP0196778 ((2r,4s,5s,7r,8s)-7-(acetyloxy)-2-(1-bromopropyl)-5-chloro-8-[(2z)-pent-2-en-4-yn-1-yl]oxocan-4-yl acetate)

3D MOL for NP0196778 ((2r,4s,5s,7r,8s)-7-(acetyloxy)-2-(1-bromopropyl)-5-chloro-8-[(2z)-pent-2-en-4-yn-1-yl]oxocan-4-yl acetate)

3D SDF for NP0196778 ((2r,4s,5s,7r,8s)-7-(acetyloxy)-2-(1-bromopropyl)-5-chloro-8-[(2z)-pent-2-en-4-yn-1-yl]oxocan-4-yl acetate)

3D-SDF for NP0196778 ((2r,4s,5s,7r,8s)-7-(acetyloxy)-2-(1-bromopropyl)-5-chloro-8-[(2z)-pent-2-en-4-yn-1-yl]oxocan-4-yl acetate)

PDB for NP0196778 ((2r,4s,5s,7r,8s)-7-(acetyloxy)-2-(1-bromopropyl)-5-chloro-8-[(2z)-pent-2-en-4-yn-1-yl]oxocan-4-yl acetate)

3D PDB for NP0196778 ((2r,4s,5s,7r,8s)-7-(acetyloxy)-2-(1-bromopropyl)-5-chloro-8-[(2z)-pent-2-en-4-yn-1-yl]oxocan-4-yl acetate)

SMILES for NP0196778 ((2r,4s,5s,7r,8s)-7-(acetyloxy)-2-(1-bromopropyl)-5-chloro-8-[(2z)-pent-2-en-4-yn-1-yl]oxocan-4-yl acetate)

INCHI for NP0196778 ((2r,4s,5s,7r,8s)-7-(acetyloxy)-2-(1-bromopropyl)-5-chloro-8-[(2z)-pent-2-en-4-yn-1-yl]oxocan-4-yl acetate)

Structure for NP0196778 ((2r,4s,5s,7r,8s)-7-(acetyloxy)-2-(1-bromopropyl)-5-chloro-8-[(2z)-pent-2-en-4-yn-1-yl]oxocan-4-yl acetate)

3D Structure for NP0196778 ((2r,4s,5s,7r,8s)-7-(acetyloxy)-2-(1-bromopropyl)-5-chloro-8-[(2z)-pent-2-en-4-yn-1-yl]oxocan-4-yl acetate)