NP-MRD: Showing NP-Card for 1-O-Ethylpiptocarphin F (NP0138229)

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Record Information

Version

2.0

Created at

2022-05-31 17:16:35 UTC

Updated at

2022-05-31 17:16:35 UTC

NP-MRD ID

NP0138229

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-O-Ethylpiptocarphin F

Description

1-O-Ethylpiptocarphin F belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. Based on a literature review very few articles have been published on 1-O-Ethylpiptocarphin F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312219162D          

 31 33  0  0  0  0            999 V2000
   -3.3891   -1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641   -1.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -0.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282   -0.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173   -0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970   -0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402   -0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759   -1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062   -1.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913   -1.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   -0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    0.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202    0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    0.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427    1.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619    0.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032   -1.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -1.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716   -1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983   -2.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -2.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -3.2806    0.0000 C   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  2  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
  9 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
 12 17  1  0  0  0  0
 18 15  1  4  0  0  0
 18 19  2  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END

     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
    4.4523    3.3765    1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    2.7889    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    3.0147   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312    1.9072    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512    1.7468    1.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653    1.2551   -0.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703    0.3953    0.0320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2328    1.1483   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    0.7431    0.2778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8466    1.8236    1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -0.4019    1.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262    0.3496   -0.6063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7130    0.2323    0.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8485   -0.2850   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0040   -0.3803    0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258    1.2830   -1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161    0.4762   -2.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418   -0.8024   -2.3515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5281   -1.9249   -3.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957   -1.0024   -2.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   -1.4985   -1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -2.8223   -1.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -3.0921   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -4.1778   -0.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485   -1.8860   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481   -1.8136    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969   -2.7934    2.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934   -2.7699    3.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -1.4597    3.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232   -0.9481   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008   -0.9202   -1.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040    4.0430    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    3.2060    2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330    4.0941   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614    2.7109   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2898    2.4315   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804    0.3018    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    1.1392   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848    2.2577   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    2.8399    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    1.7149    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    1.7888    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   -0.8244    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066   -1.3430   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1415    0.2096   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2623    0.5720    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8737   -0.7595    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7657   -1.0972    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262    1.7543   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283    2.1389   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    0.9603   -3.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668    0.3358   -3.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -2.9055   -2.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -1.8440   -4.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113   -1.8128   -3.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111   -0.7033   -3.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747   -2.0144    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -0.8389    1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343   -3.5589    3.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -2.9868    2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159   -0.7607    3.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627   -0.9991    3.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344   -1.6123    5.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 30  2  0
 30  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  1
  9 12  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 31  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
  7  6  1  0
  6  4  1  0
  4  5  2  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
 23 25  1  0
 21 30  1  0
 31 12  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 28 59  1  0
 28 60  1  0
 26 57  1  0
 26 58  1  0
  7 37  1  1
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  1 32  1  0
  1 33  1  0
M  END


  Mrv1652305312219162D          

 31 33  0  0  0  0            999 V2000
   -3.3891   -1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641   -1.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -0.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282   -0.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173   -0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970   -0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402   -0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759   -1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062   -1.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913   -1.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   -0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    0.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202    0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    0.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427    1.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619    0.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032   -1.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -1.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716   -1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983   -2.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -2.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -3.2806    0.0000 C   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  2  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
  9 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
 12 17  1  0  0  0  0
 18 15  1  4  0  0  0
 18 19  2  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0138229

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOCC1=C2C(CC(C)(O)C3(CCC(C)(O3)C=C2OC1=O)OCC)OC(=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O8/c1-7-27-13-15-18-16(30-20(15)25)11-21(5)9-10-23(31-21,28-8-2)22(6,26)12-17(18)29-19(24)14(3)4/h11,17,26H,3,7-10,12-13H2,1-2,4-6H3

> <INCHI_KEY>
MGNUNTNCLXJNOI-UHFFFAOYSA-N

> <FORMULA>
C23H32O8

> <MOLECULAR_WEIGHT>
436.501

> <EXACT_MASS>
436.20971799

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.30884904781682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-ethoxy-6-(ethoxymethyl)-10-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0^{3,7}]tetradeca-2,6-dien-8-yl 2-methylprop-2-enoate

> <JCHEM_LOGP>
2.3953187160000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.044761776342376

> <JCHEM_PKA_STRONGEST_BASIC>
-3.654021199027845

> <JCHEM_POLAR_SURFACE_AREA>
100.52000000000001

> <JCHEM_REFRACTIVITY>
113.81849999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
11-ethoxy-6-(ethoxymethyl)-10-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0^{3,7}]tetradeca-2,6-dien-8-yl 2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  C   UNK     0      -6.326  -3.044   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.786  -3.040   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.019  -1.705   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.479  -1.701   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.712  -0.366   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.181  -0.202   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.448  -1.607   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.784  -2.374   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.315  -2.210   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.998  -3.717   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.650  -2.977   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.457  -1.177   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.774   0.330   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.144   1.736   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.809   2.503   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.126   4.010   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.173   0.457   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.278   2.339   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.136   1.306   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.200   2.073   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.342   1.039   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.849   1.356   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.793  -1.944   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.796  -3.484   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.131  -4.251   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.694  -2.640   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.370  -4.146   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.512  -5.179   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.096  -4.618   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.238  -3.585   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.419  -6.124   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   21                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   17   23                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15   12                                                       
CONECT   18   15   19                                                       
CONECT   19   18    6   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20    5   22                                                  
CONECT   22   21                                                            
CONECT   23   12   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26    7   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂O₈

Average Mass

436.5010 Da

Monoisotopic Mass

436.20972 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

142891-12-1

SMILES

CCOCC1=C2C(CC(C)(O)C3(CCC(C)(O3)C=C2OC1=O)OCC)OC(=O)C(C)=C

InChI Identifier

InChI=1S/C23H32O8/c1-7-27-13-15-18-16(30-20(15)25)11-21(5)9-10-23(31-21,28-8-2)22(6,26)12-17(18)29-19(24)14(3)4/h11,17,26H,3,7-10,12-13H2,1-2,4-6H3

InChI Key

MGNUNTNCLXJNOI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Dicarboxylic acid or derivatives
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Enol ester
Dihydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
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

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

131848005

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 1-O-Ethylpiptocarphin F (NP0138229)

MOL for NP0138229 (1-O-Ethylpiptocarphin F)

3D MOL for NP0138229 (1-O-Ethylpiptocarphin F)

3D SDF for NP0138229 (1-O-Ethylpiptocarphin F)

3D-SDF for NP0138229 (1-O-Ethylpiptocarphin F)

PDB for NP0138229 (1-O-Ethylpiptocarphin F)

3D PDB for NP0138229 (1-O-Ethylpiptocarphin F)

SMILES for NP0138229 (1-O-Ethylpiptocarphin F)

INCHI for NP0138229 (1-O-Ethylpiptocarphin F)

Structure for NP0138229 (1-O-Ethylpiptocarphin F)

3D Structure for NP0138229 (1-O-Ethylpiptocarphin F)