NP-MRD: Showing NP-Card for 17-hydroxy-13-[17-hydroxy-1-methyl-5,11,14-trioxo-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-en-13-yl]-1-methyl-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-ene-5,11,14-trione (NP0210545)

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Record Information

Version

2.0

Created at

2022-09-05 08:24:33 UTC

Updated at

2022-09-05 08:24:33 UTC

NP-MRD ID

NP0210545

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-hydroxy-13-[17-hydroxy-1-methyl-5,11,14-trioxo-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-en-13-yl]-1-methyl-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-ene-5,11,14-trione

Description

17-Hydroxy-13-[17-hydroxy-1-methyl-5,11,14-trioxo-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]Heptadec-6-en-13-yl]-1-methyl-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]Heptadec-6-ene-5,11,14-trione 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. 17-hydroxy-13-[17-hydroxy-1-methyl-5,11,14-trioxo-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-en-13-yl]-1-methyl-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-ene-5,11,14-trione is found in Sinularia lochmodes. 17-Hydroxy-13-[17-hydroxy-1-methyl-5,11,14-trioxo-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]Heptadec-6-en-13-yl]-1-methyl-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]Heptadec-6-ene-5,11,14-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261513092D          

 50 55  0  0  0  0            999 V2000
   -0.8114   -4.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372   -3.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565   -3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -2.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887   -2.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -0.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -0.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349    0.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    0.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8737    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0412    2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990   -0.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 12 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 21  1  0  0  0  0
  4 21  1  0  0  0  0
 17 22  1  0  0  0  0
 12 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 41  1  0  0  0  0
 23 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 31 43  1  0  0  0  0
 43 44  2  0  0  0  0
 28 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 10 48  1  0  0  0  0
 48 49  1  0  0  0  0
  7 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
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    0.6523    0.1098   -0.4976 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0000    1.7948   -1.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 25  1  0
 25 26  2  3
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  5  6  1  0
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  7 49  1  0
 49 50  1  0
 49 11  1  0
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 13 48  1  0
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 10  8  1  0
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  4  2  1  0
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  2  1  2  3
 34 33  1  0
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 18 16  1  6
 31 30  1  0
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 48 18  1  0
  8  7  1  0
 27 75  1  0
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 37 84  1  0
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 20 68  1  0
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 23 71  1  0
 44 91  1  0
 44 92  1  0
 47 93  1  0
 47 94  1  0
  4 56  1  6
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  5 58  1  0
  6 59  1  0
 49 95  1  6
 50 96  1  0
 11 60  1  1
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 12 62  1  0
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 15 66  1  0
 15 67  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  1 51  1  0
  1 52  1  0
M  END


  Mrv1533004261513092D          

 50 55  0  0  0  0            999 V2000
   -0.8114   -4.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372   -3.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565   -3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -2.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887   -2.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -0.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -0.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349    0.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    0.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -1.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461   -2.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811   -2.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152   -0.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056   -1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295   -0.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8737    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185    0.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -0.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632   -1.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435   -1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -1.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330   -2.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133   -2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -2.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646   -3.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950   -2.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940   -2.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857   -2.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074   -1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289   -1.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412    2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990   -0.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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
  4 21  1  0  0  0  0
 17 22  1  0  0  0  0
 12 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 41  1  0  0  0  0
 23 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 31 43  1  0  0  0  0
 43 44  2  0  0  0  0
 28 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 10 48  1  0  0  0  0
 48 49  1  0  0  0  0
  7 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0210545

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C1CC=C2C(O)C(CC3(C)CC(=O)C(CC(=O)C1)(O3)C13CC(=O)CC(CC=C4C(O)C(CC(C)(CC1=O)O3)OC4=O)C(C)=C)OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O12/c1-19(2)21-7-9-25-31(43)27(47-33(25)45)15-35(5)17-29(41)37(49-35,13-23(39)11-21)38-14-24(40)12-22(20(3)4)8-10-26-32(44)28(48-34(26)46)16-36(6,50-38)18-30(38)42/h9-10,21-22,27-28,31-32,43-44H,1,3,7-8,11-18H2,2,4-6H3

> <INCHI_KEY>
FXEJDUUESSLRKF-UHFFFAOYSA-N

> <FORMULA>
C38H46O12

> <MOLECULAR_WEIGHT>
694.774

> <EXACT_MASS>
694.298926921

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
70.23034681483115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-hydroxy-13-[17-hydroxy-1-methyl-5,11,14-trioxo-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-en-13-yl]-1-methyl-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-ene-5,11,14-trione

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
3.2308421413333335

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.305145107361437

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.854361769214538

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5439957818867818

> <JCHEM_POLAR_SURFACE_AREA>
179.79999999999998

> <JCHEM_REFRACTIVITY>
177.18300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-hydroxy-13-[17-hydroxy-1-methyl-5,11,14-trioxo-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-en-13-yl]-1-methyl-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-ene-5,11,14-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -1.515  -8.126   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.123  -6.711   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.652  -6.531   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.202  -5.477   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.659  -4.007   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.069  -3.083   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.049  -1.543   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.705  -0.791   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.382  -1.578   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.686   0.749   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.342   1.502   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.981   0.715   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.242   2.233   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.492   1.016   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.245  -0.327   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.547   0.494   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.285  -1.612   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.266  -3.152   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.833  -4.039   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.373  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.338  -5.497   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.962  -0.825   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.744  -2.107   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.763  -0.567   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.196   0.320   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.402  -0.638   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.691   1.779   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.231   1.759   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.688   0.288   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.098  -0.635   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.078  -2.175   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.735  -2.928   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.411  -2.141   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.715  -4.468   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.371  -5.221   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.048  -4.434   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.787  -5.951   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.537  -4.734   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.785  -3.391   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.482  -4.213   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.067  -2.894   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.307  -4.656   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.094  -3.333   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.627  -3.191   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.152   2.993   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.681   2.812   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.544   4.408   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.278   0.938   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.065  -0.386   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.598  -0.527   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   49                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   48                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   22                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22   23                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    4                                                       
CONECT   22   17   12                                                       
CONECT   23   17   24   39   41                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   45                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   43                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38   41                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   23   40                                                  
CONECT   40   39                                                            
CONECT   41   36   23                                                       
CONECT   42   34   43                                                       
CONECT   43   42   31   44                                                  
CONECT   44   43                                                            
CONECT   45   28   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   10   49                                                       
CONECT   49   48    7   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₆O₁₂

Average Mass

694.7740 Da

Monoisotopic Mass

694.29893 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=C)C1CC=C2C(O)C(CC3(C)CC(=O)C(CC(=O)C1)(O3)C13CC(=O)CC(CC=C4C(O)C(CC(C)(CC1=O)O3)OC4=O)C(C)=C)OC2=O

InChI Identifier

InChI=1S/C38H46O12/c1-19(2)21-7-9-25-31(43)27(47-33(25)45)15-35(5)17-29(41)37(49-35,13-23(39)11-21)38-14-24(40)12-22(20(3)4)8-10-26-32(44)28(48-34(26)46)16-36(6,50-38)18-30(38)42/h9-10,21-22,27-28,31-32,43-44H,1,3,7-8,11-18H2,2,4-6H3

InChI Key

FXEJDUUESSLRKF-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
Sinularia lochmodes	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
Dicarboxylic acid or derivatives
3-furanone
Gamma butyrolactone
Oxolane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Cyclic ketone
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxygen compound
Organooxygen compound
Organic oxide
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	1.88	ALOGPS
logP	3.23	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.85	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	179.8 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	177.18 m³·mol⁻¹	ChemAxon
Polarizability	70.23 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73837969

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 17-hydroxy-13-[17-hydroxy-1-methyl-5,11,14-trioxo-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-en-13-yl]-1-methyl-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-ene-5,11,14-trione (NP0210545)

MOL for NP0210545 (17-hydroxy-13-[17-hydroxy-1-methyl-5,11,14-trioxo-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-en-13-yl]-1-methyl-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-ene-5,11,14-trione)

3D MOL for NP0210545 (17-hydroxy-13-[17-hydroxy-1-methyl-5,11,14-trioxo-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-en-13-yl]-1-methyl-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-ene-5,11,14-trione)

3D SDF for NP0210545 (17-hydroxy-13-[17-hydroxy-1-methyl-5,11,14-trioxo-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-en-13-yl]-1-methyl-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-ene-5,11,14-trione)

3D-SDF for NP0210545 (17-hydroxy-13-[17-hydroxy-1-methyl-5,11,14-trioxo-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-en-13-yl]-1-methyl-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-ene-5,11,14-trione)

PDB for NP0210545 (17-hydroxy-13-[17-hydroxy-1-methyl-5,11,14-trioxo-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-en-13-yl]-1-methyl-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-ene-5,11,14-trione)

3D PDB for NP0210545 (17-hydroxy-13-[17-hydroxy-1-methyl-5,11,14-trioxo-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-en-13-yl]-1-methyl-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-ene-5,11,14-trione)

SMILES for NP0210545 (17-hydroxy-13-[17-hydroxy-1-methyl-5,11,14-trioxo-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-en-13-yl]-1-methyl-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-ene-5,11,14-trione)

INCHI for NP0210545 (17-hydroxy-13-[17-hydroxy-1-methyl-5,11,14-trioxo-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-en-13-yl]-1-methyl-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-ene-5,11,14-trione)

Structure for NP0210545 (17-hydroxy-13-[17-hydroxy-1-methyl-5,11,14-trioxo-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-en-13-yl]-1-methyl-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-ene-5,11,14-trione)

3D Structure for NP0210545 (17-hydroxy-13-[17-hydroxy-1-methyl-5,11,14-trioxo-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-en-13-yl]-1-methyl-9-(prop-1-en-2-yl)-4,16-dioxatricyclo[11.2.1.1³,⁶]heptadec-6-ene-5,11,14-trione)