NP-MRD: Showing NP-Card for 9-(but-1-en-1-yl)-13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3-hydroxy-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione (NP0175245)

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Record Information

Version

2.0

Created at

2022-09-03 12:39:16 UTC

Updated at

2022-09-03 12:39:17 UTC

NP-MRD ID

NP0175245

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-(but-1-en-1-yl)-13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3-hydroxy-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione

Description

9-(But-1-en-1-yl)-13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3-hydroxy-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1H,2H,3H,3aH,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. 9-(but-1-en-1-yl)-13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3-hydroxy-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione is found in Saccharopolyspora pogona. 9-(But-1-en-1-yl)-13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3-hydroxy-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1H,2H,3H,3aH,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241509052D          

 55 60  0  0  0  0            999 V2000
   -0.8716   -3.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362   -2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047   -2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694   -1.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367    0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    2.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074    2.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    2.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    3.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    4.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427    3.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    3.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    4.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    2.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426    0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9587    0.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2910    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583    0.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7044    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831   -0.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2291   -1.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1078   -2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6425   -1.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8852    0.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0065    0.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931    1.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9470    1.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0850   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103   -1.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616   -0.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -1.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582   -1.6485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  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
  7  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  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  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
 32 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
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 32 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 30 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 28 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 27 50  1  0  0  0  0
 50 51  1  0  0  0  0
 25 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
  5 55  1  0  0  0  0
M  END

     RDKit          3D

122127  0  0  0  0  0  0  0  0999 V2000
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   -4.6736   -0.4203   -0.6062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5651    0.5448   -1.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9922    1.4291   -0.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4874    1.3246    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2151    2.6117   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5555    3.7027    0.6215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2724    4.9320    0.3289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6522    4.6876    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7855    6.0360    1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1008    3.7522    0.2343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8970    4.9940   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6486    2.6898   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.4852   -1.4254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7104   -0.5614   -2.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    0.5969   -1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0291    1.0825   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0691    3.1477    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3497   -0.8135   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241509052D          

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 28 47  1  0  0  0  0
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 25 51  1  0  0  0  0
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 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
  5 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175245

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC=CC1CCCC(OC2CCC(C(C)O2)N(C)C)C(C)C(=O)C2=CC3C4CC(OC5OC(C)C(OC)C(OC)C5OC)C(O)C4C=CC3C2CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C43H67NO11/c1-10-11-13-26-14-12-15-34(54-37-19-18-33(44(5)6)24(3)51-37)23(2)38(46)32-20-29-27(31(32)22-36(45)53-26)16-17-28-30(29)21-35(39(28)47)55-43-42(50-9)41(49-8)40(48-7)25(4)52-43/h11,13,16-17,20,23-31,33-35,37,39-43,47H,10,12,14-15,18-19,21-22H2,1-9H3

> <INCHI_KEY>
WTWYLKDXRVGIMG-UHFFFAOYSA-N

> <FORMULA>
C43H67NO11

> <MOLECULAR_WEIGHT>
774.005

> <EXACT_MASS>
773.471411981

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
88.41516227435181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(but-1-en-1-yl)-13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3-hydroxy-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1H,2H,3H,3aH,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
5.286251867000001

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.448084149023394

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.881514676453229

> <JCHEM_PKA_STRONGEST_BASIC>
8.561481371080122

> <JCHEM_POLAR_SURFACE_AREA>
131.45000000000002

> <JCHEM_REFRACTIVITY>
209.03029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(but-1-en-1-yl)-13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3-hydroxy-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1H,2H,3H,3aH,5aH,5bH,6H,9H,10H,11H,12H,13H,14H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.627  -6.752   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.561  -5.214   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.196  -4.501   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.130  -2.963   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.236  -2.251   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.302  -0.712   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.002   0.114   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.068   1.653   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.434   2.365   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.500   3.904   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.200   4.730   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.165   4.018   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.465   4.844   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.399   6.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.033   7.095   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.967   8.634   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.266   6.269   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -3.698   7.209   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -3.632   8.748   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.063   6.497   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.733   1.539   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.099   2.251   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.165   3.789   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.398   1.424   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.882   1.837   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.733   0.553   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.256   0.327   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.444   1.307   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.743   0.481   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.176   1.047   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.382   0.089   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.155  -1.434   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      15.361  -2.392   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.135  -3.915   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.793  -1.827   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      17.999  -2.784   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      17.773  -4.308   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.020  -0.303   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.452   0.262   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      18.679   1.785   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.814   0.654   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.040   2.178   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.834   3.135   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.359  -1.010   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.339  -2.198   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.822  -1.105   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.864  -2.311   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.341  -2.085   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.775  -0.652   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.332  -0.114   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.967  -0.826   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.901  -2.365   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.200  -3.191   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.535  -3.077   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   55                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   11                                                       
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    9   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   51                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   50                                                  
CONECT   28   27   29   47                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   45                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   42                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   32   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   30   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   28   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   27   51                                                  
CONECT   51   50   25   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    5                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₆₇NO₁₁

Average Mass

774.0050 Da

Monoisotopic Mass

773.47141 Da

IUPAC Name

9-(but-1-en-1-yl)-13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3-hydroxy-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1H,2H,3H,3aH,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione

Traditional Name

9-(but-1-en-1-yl)-13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3-hydroxy-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1H,2H,3H,3aH,5aH,5bH,6H,9H,10H,11H,12H,13H,14H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione

CAS Registry Number

Not Available

SMILES

CCC=CC1CCCC(OC2CCC(C(C)O2)N(C)C)C(C)C(=O)C2=CC3C4CC(OC5OC(C)C(OC)C(OC)C5OC)C(O)C4C=CC3C2CC(=O)O1

InChI Identifier

InChI=1S/C43H67NO11/c1-10-11-13-26-14-12-15-34(54-37-19-18-33(44(5)6)24(3)51-37)23(2)38(46)32-20-29-27(31(32)22-36(45)53-26)16-17-28-30(29)21-35(39(28)47)55-43-42(50-9)41(49-8)40(48-7)25(4)52-43/h11,13,16-17,20,23-31,33-35,37,39-43,47H,10,12,14-15,18-19,21-22H2,1-9H3

InChI Key

WTWYLKDXRVGIMG-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

Species Name	Source	Reference
Saccharopolyspora pogona	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Aminoglycoside core
Macrolide
Glycosyl compound
O-glycosyl compound
Amino saccharide
Monosaccharide
Oxane
Cyclic alcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Tertiary aliphatic amine
Secondary alcohol
Tertiary amine
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Alcohol
Amine
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
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	3.97	ALOGPS
logP	5.29	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.88	ChemAxon
pKa (Strongest Basic)	8.56	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	131.45 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	209.03 m³·mol⁻¹	ChemAxon
Polarizability	88.42 Å³	ChemAxon
Number of Rings	6	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-(but-1-en-1-yl)-13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3-hydroxy-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione (NP0175245)

MOL for NP0175245 (9-(but-1-en-1-yl)-13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3-hydroxy-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione)

3D MOL for NP0175245 (9-(but-1-en-1-yl)-13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3-hydroxy-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione)

3D SDF for NP0175245 (9-(but-1-en-1-yl)-13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3-hydroxy-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione)

3D-SDF for NP0175245 (9-(but-1-en-1-yl)-13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3-hydroxy-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione)

PDB for NP0175245 (9-(but-1-en-1-yl)-13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3-hydroxy-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione)

3D PDB for NP0175245 (9-(but-1-en-1-yl)-13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3-hydroxy-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione)

SMILES for NP0175245 (9-(but-1-en-1-yl)-13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3-hydroxy-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione)

INCHI for NP0175245 (9-(but-1-en-1-yl)-13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3-hydroxy-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione)

Structure for NP0175245 (9-(but-1-en-1-yl)-13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3-hydroxy-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione)

3D Structure for NP0175245 (9-(but-1-en-1-yl)-13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-3-hydroxy-14-methyl-2-[(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy]-1h,2h,3h,3ah,5ah,5bh,6h,9h,10h,11h,12h,13h,14h,16ah,16bh-as-indaceno[3,2-d]oxacyclododecane-7,15-dione)