NP-MRD: Showing NP-Card for 14-{7-[(4,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-4,6-dimethyloctan-2-yl}-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-5-yl 1-methyl 2-butylpropanedioate (NP0313767)

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Record Information

Version

2.0

Created at

2022-09-11 11:30:50 UTC

Updated at

2022-09-11 11:30:50 UTC

NP-MRD ID

NP0313767

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-{7-[(4,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-4,6-dimethyloctan-2-yl}-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-5-yl 1-methyl 2-butylpropanedioate

Description

14-{7-[(4,5-Dimethoxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-4,6-dimethyloctan-2-yl}-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]Tetratriacont-17-en-5-yl 1-methyl 2-butylpropanedioate 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. 14-{7-[(4,5-Dimethoxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-4,6-dimethyloctan-2-yl}-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]Tetratriacont-17-en-5-yl 1-methyl 2-butylpropanedioate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171516462D          

 82 85  0  0  0  0            999 V2000
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 28 26  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 13 53  1  0  0  0  0
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M  END


  Mrv1533004171516462D          

 82 85  0  0  0  0            999 V2000
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 O   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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 26  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 13 53  1  0  0  0  0
 49 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 46 57  1  0  0  0  0
 57 58  1  0  0  0  0
 24 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 74 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 77 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 82  1  0  0  0  0
 72 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313767

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(C(=O)OC)C(=O)OC1CCCC(O)C2OC2C(C)C(OC(=O)C=CCC(O)CC(O)CC(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(O)C1)C(C)C(O)C(C)C(O)C(C)C(C)OC1CC(OC)C(OC)C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C59H104O23/c1-12-13-18-43(57(71)76-11)58(72)79-41-17-15-19-44(64)55-53(81-55)34(6)52(33(5)51(69)32(4)50(68)31(3)35(7)77-49-28-47(74-9)54(75-10)36(8)78-49)80-48(67)20-14-16-37(60)23-39(62)24-38(61)22-21-30(2)46(66)29-59(73)56(70)45(65)27-42(82-59)26-40(63)25-41/h14,20,30-47,49-56,60-66,68-70,73H,12-13,15-19,21-29H2,1-11H3

> <INCHI_KEY>
AXFOSMASHUQEMX-UHFFFAOYSA-N

> <FORMULA>
C59H104O23

> <MOLECULAR_WEIGHT>
1181.458

> <EXACT_MASS>
1180.696839609

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
186

> <JCHEM_AVERAGE_POLARIZABILITY>
128.37889444595476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-{7-[(4,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-4,6-dimethyloctan-2-yl}-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-5-yl 1-methyl 2-butylpropanedioate

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
2.245111412000001

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.013173047052486

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.947025683330837

> <JCHEM_PKA_STRONGEST_BASIC>
-2.89505614859075

> <JCHEM_POLAR_SURFACE_AREA>
360.11000000000007

> <JCHEM_REFRACTIVITY>
296.37140000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-{7-[(4,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-4,6-dimethyloctan-2-yl}-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-5-yl 1-methyl 2-butylpropanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334  10.010   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -4.001  10.010   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.000   7.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.907   4.326   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      12.003   0.770   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      16.004   3.080   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      21.339   3.080   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      21.339  -0.000   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      17.338   0.770   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   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   53                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19   21                                                       
CONECT   21   20   19   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   59                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48   57                                             
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   13                                                       
CONECT   54   49   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   46   58                                                  
CONECT   58   57                                                            
CONECT   59   24   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72                                                       
CONECT   72   71   73   82                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   77                                                  
CONECT   75   74   76                                                       
CONECT   76   75                                                            
CONECT   77   74   78   80                                                  
CONECT   78   77   79                                                       
CONECT   79   78                                                            
CONECT   80   77   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   72                                                       
MASTER        0    0    0    0    0    0    0    0   82    0  170    0
END

View in JSmol

Synonyms

Value	Source
14-{7-[(4,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-4,6-dimethyloctan-2-yl}-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0,]tetratriacont-17-en-5-yl 1-methyl 2-butylpropanedioic acid	Generator
14-{7-[(4,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-4,6-dimethyloctan-2-yl}-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-5-yl 1-methyl 2-butylpropanedioic acid	Generator

Chemical Formula

C₅₉H₁₀₄O₂₃

Average Mass

1181.4580 Da

Monoisotopic Mass

1180.69684 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCC(C(=O)OC)C(=O)OC1CCCC(O)C2OC2C(C)C(OC(=O)C=CCC(O)CC(O)CC(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(O)C1)C(C)C(O)C(C)C(O)C(C)C(C)OC1CC(OC)C(OC)C(C)O1

InChI Identifier

InChI=1S/C59H104O23/c1-12-13-18-43(57(71)76-11)58(72)79-41-17-15-19-44(64)55-53(81-55)34(6)52(33(5)51(69)32(4)50(68)31(3)35(7)77-49-28-47(74-9)54(75-10)36(8)78-49)80-48(67)20-14-16-37(60)23-39(62)24-38(61)22-21-30(2)46(66)29-59(73)56(70)45(65)27-42(82-59)26-40(63)25-41/h14,20,30-47,49-56,60-66,68-70,73H,12-13,15-19,21-29H2,1-11H3

InChI Key

AXFOSMASHUQEMX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Monosaccharide
Oxane
1,3-dicarbonyl compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Lactone
Polyol
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Acetal
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
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	0.74	ALOGPS
logP	2.25	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	10.95	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	360.11 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	296.37 m³·mol⁻¹	ChemAxon
Polarizability	128.38 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

77908591

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-{7-[(4,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-4,6-dimethyloctan-2-yl}-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-5-yl 1-methyl 2-butylpropanedioate (NP0313767)

MOL for NP0313767 (14-{7-[(4,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-4,6-dimethyloctan-2-yl}-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-5-yl 1-methyl 2-butylpropanedioate)

3D MOL for NP0313767 (14-{7-[(4,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-4,6-dimethyloctan-2-yl}-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-5-yl 1-methyl 2-butylpropanedioate)

3D SDF for NP0313767 (14-{7-[(4,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-4,6-dimethyloctan-2-yl}-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-5-yl 1-methyl 2-butylpropanedioate)

3D-SDF for NP0313767 (14-{7-[(4,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-4,6-dimethyloctan-2-yl}-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-5-yl 1-methyl 2-butylpropanedioate)

PDB for NP0313767 (14-{7-[(4,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-4,6-dimethyloctan-2-yl}-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-5-yl 1-methyl 2-butylpropanedioate)

3D PDB for NP0313767 (14-{7-[(4,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-4,6-dimethyloctan-2-yl}-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-5-yl 1-methyl 2-butylpropanedioate)

SMILES for NP0313767 (14-{7-[(4,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-4,6-dimethyloctan-2-yl}-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-5-yl 1-methyl 2-butylpropanedioate)

INCHI for NP0313767 (14-{7-[(4,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-4,6-dimethyloctan-2-yl}-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-5-yl 1-methyl 2-butylpropanedioate)

Structure for NP0313767 (14-{7-[(4,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-4,6-dimethyloctan-2-yl}-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-5-yl 1-methyl 2-butylpropanedioate)

3D Structure for NP0313767 (14-{7-[(4,5-dimethoxy-6-methyloxan-2-yl)oxy]-3,5-dihydroxy-4,6-dimethyloctan-2-yl}-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0¹⁰,¹²]tetratriacont-17-en-5-yl 1-methyl 2-butylpropanedioate)