NP-MRD: Showing NP-Card for 9-(but-1-en-1-yl)-13-hydroxy-4,14-dimethyl-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 (NP0253829)

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Record Information

Version

2.0

Created at

2022-09-07 17:49:00 UTC

Updated at

2022-09-07 17:49:00 UTC

NP-MRD ID

NP0253829

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-(but-1-en-1-yl)-13-hydroxy-4,14-dimethyl-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-hydroxy-4,14-dimethyl-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 9-(but-1-en-1-yl)-13-hydroxy-4,14-dimethyl-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-hydroxy-4,14-dimethyl-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 an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241500462D          

 45 49  0  0  0  0            999 V2000
   -2.1932   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -1.1445    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
    1.4643    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    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
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    6.8157   -1.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6944   -1.8874    0.0000 C   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
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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  5 30  1  0  0  0  0
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 32 33  1  0  0  0  0
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 37 40  1  0  0  0  0
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 40 43  1  0  0  0  0
 33 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

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  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  6
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  6
 10 61  1  0
 11 62  1  1
 12 63  1  0
 12 64  1  0
 12 65  1  0
 16 66  1  0
 17 67  1  1
 18 68  1  6
 19 69  1  0
 19 70  1  0
 20 71  1  1
 35 89  1  0
 35 90  1  0
 36 91  1  6
 38 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  0
 40 96  1  1
 41 97  1  1
 42 98  1  0
 42 99  1  0
 22 72  1  1
 24 73  1  1
 25 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  6
 28 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  6
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  6
 34 86  1  0
 34 87  1  0
 34 88  1  0
M  END


  Mrv1533004241500462D          

 45 49  0  0  0  0            999 V2000
   -2.1932   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -1.1445    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
    1.4643    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0850   -0.5412    0.0000 C   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
    5.0515   -2.0056    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
    8.4718    0.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1178   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8852    0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6425   -1.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4099   -1.1887    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405   -2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831   -0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8157   -1.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6944   -1.8874    0.0000 C   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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  5 30  1  0  0  0  0
 23 31  1  0  0  0  0
 20 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
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 33 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0253829

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC=CC1CCCC(O)C(C)C(=O)C2=CC3C4CC(CC4C(C)=CC3C2CC(=O)O1)OC1OC(C)C(OC)C(OC)C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O9/c1-8-9-11-22-12-10-13-30(37)20(3)32(39)29-17-27-25(28(29)18-31(38)44-22)14-19(2)24-15-23(16-26(24)27)45-36-35(42-7)34(41-6)33(40-5)21(4)43-36/h9,11,14,17,20-28,30,33-37H,8,10,12-13,15-16,18H2,1-7H3

> <INCHI_KEY>
JZPVHPRJAZUVLI-UHFFFAOYSA-N

> <FORMULA>
C36H54O9

> <MOLECULAR_WEIGHT>
630.819

> <EXACT_MASS>
630.376783319

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.09039377590756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(but-1-en-1-yl)-13-hydroxy-4,14-dimethyl-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>
4.05

> <JCHEM_LOGP>
4.932451332333333

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.77084691772742

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.774456403429856

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8972450112112496

> <JCHEM_POLAR_SURFACE_AREA>
109.75000000000001

> <JCHEM_REFRACTIVITY>
171.73599999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(but-1-en-1-yl)-13-hydroxy-4,14-dimethyl-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      -4.094  -2.022   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.794  -2.849   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.429  -2.136   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       2.733   1.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.099   2.251   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.165   3.789   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.398   1.424   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.882   1.837   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.733   0.553   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.256   0.327   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.444   1.307   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.743   0.481   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.359  -1.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.822  -1.105   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.864  -2.311   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.341  -2.085   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.775  -0.652   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.332  -0.114   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.967  -0.826   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.901  -2.365   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.200  -3.191   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.535  -3.077   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.429  -3.744   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.176   1.047   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.382   0.089   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      15.814   0.654   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.020  -0.303   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.452   0.262   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.793  -1.827   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.999  -2.784   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.432  -2.219   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.361  -2.392   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      15.135  -3.915   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.702  -4.481   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.155  -1.434   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.723  -2.000   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.496  -3.523   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   17   26                                                  
CONECT   26   25   15   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28    5                                                       
CONECT   31   23                                                            
CONECT   32   20   33                                                       
CONECT   33   32   34   43                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   33   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₄O₉

Average Mass

630.8190 Da

Monoisotopic Mass

630.37678 Da

IUPAC Name

9-(but-1-en-1-yl)-13-hydroxy-4,14-dimethyl-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-hydroxy-4,14-dimethyl-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(O)C(C)C(=O)C2=CC3C4CC(CC4C(C)=CC3C2CC(=O)O1)OC1OC(C)C(OC)C(OC)C1OC

InChI Identifier

InChI=1S/C36H54O9/c1-8-9-11-22-12-10-13-30(37)20(3)32(39)29-17-27-25(28(29)18-31(38)44-22)14-19(2)24-15-23(16-26(24)27)45-36-35(42-7)34(41-6)33(40-5)21(4)43-36/h9,11,14,17,20-28,30,33-37H,8,10,12-13,15-16,18H2,1-7H3

InChI Key

JZPVHPRJAZUVLI-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 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
Monosaccharide
Oxane
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
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	4.05	ALOGPS
logP	4.93	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.77	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	109.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	171.74 m³·mol⁻¹	ChemAxon
Polarizability	72.09 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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-hydroxy-4,14-dimethyl-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 (NP0253829)

MOL for NP0253829 (9-(but-1-en-1-yl)-13-hydroxy-4,14-dimethyl-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 NP0253829 (9-(but-1-en-1-yl)-13-hydroxy-4,14-dimethyl-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 NP0253829 (9-(but-1-en-1-yl)-13-hydroxy-4,14-dimethyl-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 NP0253829 (9-(but-1-en-1-yl)-13-hydroxy-4,14-dimethyl-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 NP0253829 (9-(but-1-en-1-yl)-13-hydroxy-4,14-dimethyl-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 NP0253829 (9-(but-1-en-1-yl)-13-hydroxy-4,14-dimethyl-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 NP0253829 (9-(but-1-en-1-yl)-13-hydroxy-4,14-dimethyl-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 NP0253829 (9-(but-1-en-1-yl)-13-hydroxy-4,14-dimethyl-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 NP0253829 (9-(but-1-en-1-yl)-13-hydroxy-4,14-dimethyl-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 NP0253829 (9-(but-1-en-1-yl)-13-hydroxy-4,14-dimethyl-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)