NP-MRD: Showing NP-Card for methyl 4-[(1r,2r)-2-[(2r,3e,5e,10s)-13-bromo-6,10-dimethyltrideca-3,5-dien-12-yn-2-yl]cyclopropyl]butanoate (NP0227172)

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Record Information

Version

2.0

Created at

2022-09-06 06:25:23 UTC

Updated at

2022-09-06 06:25:23 UTC

NP-MRD ID

NP0227172

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4-[(1r,2r)-2-[(2r,3e,5e,10s)-13-bromo-6,10-dimethyltrideca-3,5-dien-12-yn-2-yl]cyclopropyl]butanoate

Description

Methyl 4-[(1R,2R)-2-[(2R,3E,5E,10S)-13-bromo-6,10-dimethyltrideca-3,5-dien-12-yn-2-yl]cyclopropyl]butanoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on methyl 4-[(1R,2R)-2-[(2R,3E,5E,10S)-13-bromo-6,10-dimethyltrideca-3,5-dien-12-yn-2-yl]cyclopropyl]butanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062208252D          

 26 26  0  0  1  0            999 V2000
   -8.4118   11.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4118   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974    9.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974    9.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829    8.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684    7.3954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4434    7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559    6.6809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8559    5.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5704    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    3.3809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5691    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    4.2059    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 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
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  3  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 61 61  0  0  0  0  0  0  0  0999 V2000
    9.7490    0.4803    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3480    0.3367    1.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088    1.1538    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3887    1.9973   -0.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2529    1.0803    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104    0.3199   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287    0.2119   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880   -0.5111   -0.3987 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2399   -1.9099   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499   -1.6285   -0.7123 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7091   -1.8822    0.2358 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9363   -3.0557   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691   -0.7036    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -0.7261    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    0.4405    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    0.4452    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -0.8339   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994    1.6647    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087    1.5611    1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6109    0.6177    1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042    0.7956   -0.1908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0538    2.1565   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4819   -0.2997   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2971   -0.1858   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9838   -0.0707   -2.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0606    0.1220   -3.8679 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.9860    1.5608    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2636   -0.0297    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1122    0.0866    2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414    2.0981   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212    0.5343    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946   -0.7123   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352    0.7719   -2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460    1.2384   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870   -0.3125   -2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331    0.0962    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -2.3752   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3343   -2.2435    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.9328   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   -2.2118    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -3.9343   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343   -3.3508    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -2.7601   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    0.2289    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028   -1.6536   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476    1.3503    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062   -0.8393   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457   -1.6430    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -1.0728   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831    2.4324    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836    2.1459   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9541    2.5920    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    1.3820    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3797    0.7159    1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3247   -0.4548    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8829    0.6863   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5088    2.3605   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3439    2.9776    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8722    2.2328    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0801   -0.2372    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0138   -1.3035   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  3  0
 25 26  1  0
 10  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  1
  9 37  1  0
  9 38  1  0
 10 39  1  6
 11 40  1  1
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  6
 22 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
M  END


  Mrv1652309062208252D          

 26 26  0  0  1  0            999 V2000
   -8.4118   11.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4118   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974    9.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974    9.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829    8.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684    7.3954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4434    7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559    6.6809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8559    5.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5704    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    3.3809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5691    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    4.2059    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 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
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  3  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227172

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC[C@@H]1C[C@H]1[C@H](C)\C=C\C=C(/C)CCC[C@H](C)CC#CBr

> <INCHI_IDENTIFIER>
InChI=1S/C23H35BrO2/c1-18(9-5-10-19(2)12-8-16-24)11-6-13-20(3)22-17-21(22)14-7-15-23(25)26-4/h6,11,13,19-22H,5,7,9-10,12,14-15,17H2,1-4H3/b13-6+,18-11+/t19-,20+,21+,22-/m0/s1

> <INCHI_KEY>
QKSQHUJBUPFKLU-JULGZFMOSA-N

> <FORMULA>
C23H35BrO2

> <MOLECULAR_WEIGHT>
423.435

> <EXACT_MASS>
422.182043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
46.332246678604555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-[(1R,2R)-2-[(2R,3E,5E,10S)-13-bromo-6,10-dimethyltrideca-3,5-dien-12-yn-2-yl]cyclopropyl]butanoate

> <JCHEM_LOGP>
6.533000000000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.023982396936389

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
114.9749

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-[(1R,2R)-2-[(2R,3E,5E,10S)-13-bromo-6,10-dimethyltrideca-3,5-dien-12-yn-2-yl]cyclopropyl]butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0     -15.702  20.735   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -15.702  19.195   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -14.368  18.425   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -13.035  19.195   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -14.368  16.885   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.035  16.115   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.035  14.575   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.701  13.805   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.161  13.805   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.931  12.471   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.931  10.931   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.265  10.161   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.597  10.161   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.597   8.621   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.264   7.851   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.264   6.311   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.597   5.541   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.930   5.541   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.596   6.311   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.263   5.541   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.929   6.311   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.929   7.851   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.595   5.541   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.262   6.311   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.072   7.081   0.000  0.00  0.00           C+0
HETATM   26 Br   UNK     0       2.406   7.851   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   10                                                       
CONECT   10    9    8   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Value	Source
Methyl 4-[(1R,2R)-2-[(2R,3E,5E,10S)-13-bromo-6,10-dimethyltrideca-3,5-dien-12-yn-2-yl]cyclopropyl]butanoic acid	Generator

Chemical Formula

C₂₃H₃₅BrO₂

Average Mass

423.4350 Da

Monoisotopic Mass

422.18204 Da

IUPAC Name

methyl 4-[(1R,2R)-2-[(2R,3E,5E,10S)-13-bromo-6,10-dimethyltrideca-3,5-dien-12-yn-2-yl]cyclopropyl]butanoate

Traditional Name

methyl 4-[(1R,2R)-2-[(2R,3E,5E,10S)-13-bromo-6,10-dimethyltrideca-3,5-dien-12-yn-2-yl]cyclopropyl]butanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CCC[C@@H]1C[C@H]1[C@H](C)\C=C\C=C(/C)CCC[C@H](C)CC#CBr

InChI Identifier

InChI=1S/C23H35BrO2/c1-18(9-5-10-19(2)12-8-16-24)11-6-13-20(3)22-17-21(22)14-7-15-23(25)26-4/h6,11,13,19-22H,5,7,9-10,12,14-15,17H2,1-4H3/b13-6+,18-11+/t19-,20+,21+,22-/m0/s1

InChI Key

QKSQHUJBUPFKLU-JULGZFMOSA-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Fatty acid ester
Fatty acid methyl ester
Fatty acyl
Methyl ester
Carboxylic acid ester
Haloacetylene or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organobromide
Organohalogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	6.53	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	114.97 m³·mol⁻¹	ChemAxon
Polarizability	46.33 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

163022825

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 4-[(1r,2r)-2-[(2r,3e,5e,10s)-13-bromo-6,10-dimethyltrideca-3,5-dien-12-yn-2-yl]cyclopropyl]butanoate (NP0227172)

MOL for NP0227172 (methyl 4-[(1r,2r)-2-[(2r,3e,5e,10s)-13-bromo-6,10-dimethyltrideca-3,5-dien-12-yn-2-yl]cyclopropyl]butanoate)

3D MOL for NP0227172 (methyl 4-[(1r,2r)-2-[(2r,3e,5e,10s)-13-bromo-6,10-dimethyltrideca-3,5-dien-12-yn-2-yl]cyclopropyl]butanoate)

3D SDF for NP0227172 (methyl 4-[(1r,2r)-2-[(2r,3e,5e,10s)-13-bromo-6,10-dimethyltrideca-3,5-dien-12-yn-2-yl]cyclopropyl]butanoate)

3D-SDF for NP0227172 (methyl 4-[(1r,2r)-2-[(2r,3e,5e,10s)-13-bromo-6,10-dimethyltrideca-3,5-dien-12-yn-2-yl]cyclopropyl]butanoate)

PDB for NP0227172 (methyl 4-[(1r,2r)-2-[(2r,3e,5e,10s)-13-bromo-6,10-dimethyltrideca-3,5-dien-12-yn-2-yl]cyclopropyl]butanoate)

3D PDB for NP0227172 (methyl 4-[(1r,2r)-2-[(2r,3e,5e,10s)-13-bromo-6,10-dimethyltrideca-3,5-dien-12-yn-2-yl]cyclopropyl]butanoate)

SMILES for NP0227172 (methyl 4-[(1r,2r)-2-[(2r,3e,5e,10s)-13-bromo-6,10-dimethyltrideca-3,5-dien-12-yn-2-yl]cyclopropyl]butanoate)

INCHI for NP0227172 (methyl 4-[(1r,2r)-2-[(2r,3e,5e,10s)-13-bromo-6,10-dimethyltrideca-3,5-dien-12-yn-2-yl]cyclopropyl]butanoate)

Structure for NP0227172 (methyl 4-[(1r,2r)-2-[(2r,3e,5e,10s)-13-bromo-6,10-dimethyltrideca-3,5-dien-12-yn-2-yl]cyclopropyl]butanoate)

3D Structure for NP0227172 (methyl 4-[(1r,2r)-2-[(2r,3e,5e,10s)-13-bromo-6,10-dimethyltrideca-3,5-dien-12-yn-2-yl]cyclopropyl]butanoate)