NP-MRD: Showing NP-Card for 3-[5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadec-13-ene-7,11-dione (NP0218422)

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Record Information

Version

2.0

Created at

2022-09-05 19:05:13 UTC

Updated at

2022-09-05 19:05:13 UTC

NP-MRD ID

NP0218422

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadec-13-ene-7,11-dione

Description

3-[5-(2-Bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]Octadec-13-ene-7,11-dione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 3-[5-(2-Bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]Octadec-13-ene-7,11-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004191516022D          

 42 45  0  0  0  0            999 V2000
    3.4943   -3.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -2.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856   -2.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7164   -3.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585   -2.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3911   -1.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1311   -2.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8437   -2.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821   -2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2427   -2.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2622   -3.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2669   -4.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7923   -5.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5246   -5.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -5.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1888   -5.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4894   -5.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138   -4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3486   -4.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747   -3.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6828   -2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980   -1.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135   -1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0760   -1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -1.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1919   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6713   -1.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896   -2.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9030   -6.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1838   -6.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2104   -7.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4529   -3.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3621   -4.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389   -1.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9923   -1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8314   -0.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4102    0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568   -0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711   -1.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -1.3817    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 22 29  1  0  0  0  0
 10 29  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 12 33  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END


  Mrv1533004191516022D          

 42 45  0  0  0  0            999 V2000
    3.4943   -3.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -2.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856   -2.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7164   -3.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585   -2.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3911   -1.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1311   -2.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8437   -2.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821   -2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2427   -2.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2622   -3.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2669   -4.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7923   -5.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5246   -5.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -5.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1888   -5.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4894   -5.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138   -4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3486   -4.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747   -3.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6828   -2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980   -1.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135   -1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0760   -1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -1.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1919   -0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6713   -1.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896   -2.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9030   -6.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1838   -6.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2104   -7.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4529   -3.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3621   -4.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389   -1.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9923   -1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8314   -0.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4102    0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568   -0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711   -1.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -1.3817    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 22 29  1  0  0  0  0
 10 29  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 12 33  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218422

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CCC(C)C1OC23CC(OC(=O)CC(OC(=O)CC(O2)=C(C)CC3(C)C)C(C)O)C1C)C1=CC(O)=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C32H45BrO9/c1-17(8-11-24(38-7)22-12-21(35)9-10-23(22)33)30-19(3)27-16-32(42-30)31(5,6)15-18(2)25(41-32)13-28(36)39-26(20(4)34)14-29(37)40-27/h9-10,12,17,19-20,24,26-27,30,34-35H,8,11,13-16H2,1-7H3

> <INCHI_KEY>
KTWLRTPKHUNMSO-UHFFFAOYSA-N

> <FORMULA>
C32H45BrO9

> <MOLECULAR_WEIGHT>
653.607

> <EXACT_MASS>
652.224696

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
64.9832164143651

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadec-13-ene-7,11-dione

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
5.885377354333332

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.461627433459793

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.918098418296216

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0342847040250884

> <JCHEM_POLAR_SURFACE_AREA>
120.75000000000001

> <JCHEM_REFRACTIVITY>
159.49459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadec-13-ene-7,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       6.523  -5.763   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.661  -4.647   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.326  -4.473   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.800  -5.442   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.537  -6.046   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.549  -4.647   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.797  -3.295   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.178  -5.346   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.508  -3.947   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.273  -4.255   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.253  -4.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.289  -6.541   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.298  -8.229   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      16.412  -9.590   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      17.779 -10.537   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.985 -10.298   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.419 -10.199   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.114  -9.339   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.412  -7.937   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.984  -8.768   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.526  -6.365   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.475  -5.079   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.130  -3.565   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.665  -3.376   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.209  -2.440   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.720  -2.795   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.291  -1.163   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.186  -2.055   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.981  -5.338   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.886 -11.803   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.543 -12.697   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.459 -13.309   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      15.779  -6.795   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.609  -8.560   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.779  -2.856   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.186  -2.229   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.346  -0.697   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.752  -0.070   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.099   0.207   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.693  -0.420   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.533  -1.952   0.000  0.00  0.00           C+0
HETATM   42 Br   UNK     0       7.126  -2.579   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   33                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   26   29                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   33                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   10   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   22   10                                                       
CONECT   30   17   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   12    8   34                                                  
CONECT   34   33                                                            
CONECT   35    3   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   35   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₅BrO₉

Average Mass

653.6070 Da

Monoisotopic Mass

652.22470 Da

IUPAC Name

3-[5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadec-13-ene-7,11-dione

Traditional Name

3-[5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadec-13-ene-7,11-dione

CAS Registry Number

Not Available

SMILES

COC(CCC(C)C1OC23CC(OC(=O)CC(OC(=O)CC(O2)=C(C)CC3(C)C)C(C)O)C1C)C1=CC(O)=CC=C1Br

InChI Identifier

InChI=1S/C32H45BrO9/c1-17(8-11-24(38-7)22-12-21(35)9-10-23(22)33)30-19(3)27-16-32(42-30)31(5,6)15-18(2)25(41-32)13-28(36)39-26(20(4)34)14-29(37)40-27/h9-10,12,17,19-20,24,26-27,30,34-35H,8,11,13-16H2,1-7H3

InChI Key

KTWLRTPKHUNMSO-UHFFFAOYSA-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Benzylether
4-bromophenol
4-halophenol
1-hydroxy-2-unsubstituted benzenoid
Ketal
Bromobenzene
Phenol
Halobenzene
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Oxane
Carboxylic acid ester
Secondary alcohol
Lactone
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organobromide
Organohalogen compound
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
logP	4.77	ALOGPS
logP	5.89	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.92	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	159.49 m³·mol⁻¹	ChemAxon
Polarizability	64.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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

74028220

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadec-13-ene-7,11-dione (NP0218422)

MOL for NP0218422 (3-[5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadec-13-ene-7,11-dione)

3D MOL for NP0218422 (3-[5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadec-13-ene-7,11-dione)

3D SDF for NP0218422 (3-[5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadec-13-ene-7,11-dione)

3D-SDF for NP0218422 (3-[5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadec-13-ene-7,11-dione)

PDB for NP0218422 (3-[5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadec-13-ene-7,11-dione)

3D PDB for NP0218422 (3-[5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadec-13-ene-7,11-dione)

SMILES for NP0218422 (3-[5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadec-13-ene-7,11-dione)

INCHI for NP0218422 (3-[5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadec-13-ene-7,11-dione)

Structure for NP0218422 (3-[5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadec-13-ene-7,11-dione)

3D Structure for NP0218422 (3-[5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadec-13-ene-7,11-dione)