NP-MRD: Showing NP-Card for (-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-dibenzoyloxy-5,6-epoxylathyr-12-+ (NP0035987)

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Record Information

Version

2.0

Created at

2021-06-20 19:16:51 UTC

Updated at

2021-06-30 00:07:23 UTC

NP-MRD ID

NP0035987

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-dibenzoyloxy-5,6-epoxylathyr-12-+

Provided By

JEOL Database JEOL Logo

Description

(-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-dibenzoyloxy-5,6-epoxylathyr-12-+ is found in Euphorbia micractina. (-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-dibenzoyloxy-5,6-epoxylathyr-12-+ was first documented in 2011 (Tian, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121163D          

 78 83  0  0  0  0            999 V2000
   -3.1011   -2.1504   -2.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -0.6952   -2.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -0.1970   -1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189    1.1980   -1.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0580    1.7796    0.3735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3460    1.0110    1.4555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0400    1.6770    1.9204 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7090    1.0349   -0.2150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4658    1.4036   -1.6519 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6214    3.1826   -3.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850   -0.0562   -4.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949    0.7815   -4.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 78 83  0  0  0  0  0  0  0  0999 V2000
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   -1.1124    3.5740    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9020   -6.3055   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581   -4.4932   -3.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191    3.0874    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8047    3.4576   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1686    2.3424   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9959   -0.0471   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7818    0.7941    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160   -0.4251    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
  5  6  1  0
 13 14  1  0
 26 25  1  0
 38 39  1  6
 25 23  1  0
 14 15  1  0
 23 13  1  0
 15 16  2  0
 13 12  1  0
 15 17  1  0
 36  2  1  0
 38 40  1  0
 36 37  2  0
 27 28  1  0
 28 30  1  0
  2  3  2  0
 28 29  2  0
  2  1  1  0
  5  4  1  0
 35 30  1  0
 38  5  1  0
 30 31  2  0
  4 38  1  0
 31 32  1  0
 12 11  1  0
 32 33  2  0
 26 36  1  0
 33 34  1  0
 34 35  2  0
 12 26  1  0
 22 17  1  0
  8 11  1  0
 17 18  2  0
  4  3  1  0
 18 19  1  0
  6  7  1  0
 19 20  2  0
  8  7  1  0
 20 21  1  0
 21 22  2  0
 26 27  1  1
  8 10  1  0
 11 10  1  0
  8  9  1  6
  3 44  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
 12 55  1  6
 25 66  1  0
 25 67  1  0
 23 62  1  1
 13 56  1  1
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 45  1  6
  5 46  1  6
 11 54  1  6
 24 63  1  0
 24 64  1  0
 24 65  1  0
 39 73  1  0
 39 74  1  0
 39 75  1  0
 40 76  1  0
 40 77  1  0
 40 78  1  0
 35 72  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 22 61  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
  9 51  1  0
  9 52  1  0
  9 53  1  0
M  END


  Mrv1652306202121163D          

 78 83  0  0  0  0            999 V2000
   -3.1011   -2.1504   -2.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -0.6952   -2.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -0.1970   -1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189    1.1980   -1.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0580    1.7796    0.3735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3460    1.0110    1.4555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0400    1.6770    1.9204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1409    2.1052    0.7863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1124    3.5740    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761    1.5325    0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    1.0349   -0.2150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4658    1.4036   -1.6519 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9256    1.9533   -1.9904 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9458    1.0223   -1.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    1.5413   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    2.7177   -0.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    0.4500   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    0.6884    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831   -0.3112    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634   -1.5486    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522   -1.7880   -0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -0.7902   -1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    2.0120   -3.5185 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1693    2.2413   -4.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    0.6692   -3.8927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6711    0.2268   -2.6651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1111   -0.9604   -2.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -2.0678   -2.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015   -2.2033   -3.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -3.1296   -2.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -2.9559   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   -3.9831   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -5.1861   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -5.3667   -1.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -4.3420   -2.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927    0.2035   -3.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866    0.9727   -3.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4863    1.4835   -0.0543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3663    2.6611   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2524    0.3861    0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -2.6084   -2.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -2.6969   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655   -2.2978   -3.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871   -0.9402   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055    1.8893   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419    2.8412    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035    0.9291    2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317   -0.0141    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091    0.9831    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    2.5481    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633    3.8804    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    4.1779    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    3.8345   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811    0.0289   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909    2.1911   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815    2.9495   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065    1.6523    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977   -0.1231    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4634   -2.3258    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406   -2.7513   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.9880   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540    2.8209   -3.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    2.2970   -5.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    1.4351   -4.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214    3.1826   -3.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850   -0.0562   -4.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949    0.7815   -4.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019   -2.0238   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392   -3.8407    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -5.9841   -0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -6.3055   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581   -4.4932   -3.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191    3.0874    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8047    3.4576   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1686    2.3424   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9959   -0.0471   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7818    0.7941    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160   -0.4251    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
  5  6  1  0  0  0  0
 13 14  1  0  0  0  0
 26 25  1  0  0  0  0
 38 39  1  6  0  0  0
 25 23  1  0  0  0  0
 14 15  1  0  0  0  0
 23 13  1  0  0  0  0
 15 16  2  0  0  0  0
 13 12  1  0  0  0  0
 15 17  1  0  0  0  0
 36  2  1  0  0  0  0
 38 40  1  0  0  0  0
 36 37  2  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
  2  3  2  0  0  0  0
 28 29  2  0  0  0  0
  2  1  1  0  0  0  0
  5  4  1  0  0  0  0
 35 30  1  0  0  0  0
 38  5  1  0  0  0  0
 30 31  2  0  0  0  0
  4 38  1  0  0  0  0
 31 32  1  0  0  0  0
 12 11  1  0  0  0  0
 32 33  2  0  0  0  0
 26 36  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 12 26  1  0  0  0  0
 22 17  1  0  0  0  0
  8 11  1  0  0  0  0
 17 18  2  0  0  0  0
  4  3  1  0  0  0  0
 18 19  1  0  0  0  0
  6  7  1  0  0  0  0
 19 20  2  0  0  0  0
  8  7  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 26 27  1  1  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
  8  9  1  6  0  0  0
  3 44  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
 12 55  1  6  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 23 62  1  1  0  0  0
 13 56  1  1  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  4 45  1  6  0  0  0
  5 46  1  6  0  0  0
 11 54  1  6  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 40 78  1  0  0  0  0
 35 72  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 22 61  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035987

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])C(=O)\C(=C([H])/[C@]3([H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(O[C@]4([H])[C@@]12[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H38O6/c1-20-18-25-24(32(25,3)4)16-17-33(5)29(39-33)26-27(38-30(36)22-12-8-6-9-13-22)21(2)19-34(26,28(20)35)40-31(37)23-14-10-7-11-15-23/h6-15,18,21,24-27,29H,16-17,19H2,1-5H3/b20-18-/t21-,24-,25+,26+,27-,29+,33+,34+/m0/s1

> <INCHI_KEY>
KIJAQQYGTDMBNC-ROBHZXPNSA-N

> <FORMULA>
C34H38O6

> <MOLECULAR_WEIGHT>
542.672

> <EXACT_MASS>
542.266838944

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
59.0091471441316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-13-(benzoyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0^{2,4}.0^{7,9}]hexadec-10-en-16-yl benzoate

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
7.594838675333332

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.208261974133399

> <JCHEM_POLAR_SURFACE_AREA>
82.19999999999999

> <JCHEM_REFRACTIVITY>
151.30400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-13-(benzoyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0^{2,4}.0^{7,9}]hexadec-10-en-16-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 83  0  0  0  0  0  0  0  0999 V2000
   -3.1011   -2.1504   -2.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -0.6952   -2.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -0.1970   -1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189    1.1980   -1.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0580    1.7796    0.3735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3460    1.0110    1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    1.6770    1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409    2.1052    0.7863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1124    3.5740    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761    1.5325    0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    1.0349   -0.2150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4658    1.4036   -1.6519 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9256    1.9533   -1.9904 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9458    1.0223   -1.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    1.5413   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    2.7177   -0.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    0.4500   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    0.6884    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831   -0.3112    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634   -1.5486    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522   -1.7880   -0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -0.7902   -1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    2.0120   -3.5185 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1693    2.2413   -4.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    0.6692   -3.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711    0.2268   -2.6651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1111   -0.9604   -2.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -2.0678   -2.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015   -2.2033   -3.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -3.1296   -2.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5091    0.9831    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    2.5481    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2601   -0.9880   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540    2.8209   -3.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    2.2970   -5.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    1.4351   -4.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214    3.1826   -3.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850   -0.0562   -4.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949    0.7815   -4.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019   -2.0238   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392   -3.8407    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -5.9841   -0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -6.3055   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581   -4.4932   -3.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191    3.0874    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8047    3.4576   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1686    2.3424   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9959   -0.0471   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7818    0.7941    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160   -0.4251    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
  5  6  1  0
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  9 51  1  0
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  9 53  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.101  -2.150  -2.582  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.109  -0.695  -2.228  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.026  -0.197  -1.374  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.319   1.198  -1.004  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.058   1.780   0.374  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.346   1.011   1.456  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.040   1.677   1.920  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.141   2.105   0.786  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.112   3.574   0.463  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.176   1.533   0.790  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.709   1.035  -0.215  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.466   1.404  -1.652  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.926   1.953  -1.990  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.946   1.022  -1.594  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.026   1.541  -0.960  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.230   2.718  -0.709  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.961   0.450  -0.585  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.886   0.688   0.439  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.783  -0.311   0.819  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.763  -1.549   0.176  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.852  -1.788  -0.853  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.954  -0.790  -1.237  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.840   2.012  -3.519  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.169   2.241  -4.223  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.193   0.669  -3.893  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.671   0.227  -2.665  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.111  -0.960  -2.073  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.058  -2.068  -2.829  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.302  -2.203  -3.986  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.743  -3.130  -2.043  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.105  -2.956  -0.699  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.753  -3.983  -0.010  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.039  -5.186  -0.654  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.679  -5.367  -1.989  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.032  -4.342  -2.683  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.193   0.204  -3.002  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.687   0.973  -3.830  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.486   1.484  -0.054  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.366   2.661  -0.414  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.252   0.386   0.649  0.00  0.00           C+0
HETATM   41  H   UNK     0      -4.083  -2.608  -2.419  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.383  -2.697  -1.966  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.865  -2.298  -3.640  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.687  -0.940  -0.933  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.205   1.889  -1.839  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.842   2.841   0.451  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.003   0.929   2.329  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.132  -0.014   1.136  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.509   0.983   2.584  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.292   2.548   2.538  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.163   3.880   0.014  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.240   4.178   1.367  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.913   3.834  -0.236  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.081   0.029  -0.076  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.191   2.191  -1.906  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.081   2.950  -1.567  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.907   1.652   0.944  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.498  -0.123   1.617  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.463  -2.326   0.473  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.841  -2.751  -1.357  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.260  -0.988  -2.049  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.154   2.821  -3.804  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.022   2.297  -5.307  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.884   1.435  -4.028  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.621   3.183  -3.895  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.985  -0.056  -4.111  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.395   0.782  -4.810  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.902  -2.024  -0.176  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.039  -3.841   1.030  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.543  -5.984  -0.114  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.902  -6.306  -2.490  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.758  -4.493  -3.725  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.819   3.087   0.487  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.805   3.458  -0.914  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.169   2.342  -1.088  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.996  -0.047  -0.029  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.782   0.794   1.517  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.616  -0.425   1.014  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2   36    3    1                                                  
CONECT    3    2    4   44                                                  
CONECT    4    5   38    3   45                                             
CONECT    5    6    4   38   46                                             
CONECT    6    5    7   47   48                                             
CONECT    7    6    8   49   50                                             
CONECT    8   11    7   10    9                                             
CONECT    9    8   51   52   53                                             
CONECT   10    8   11                                                       
CONECT   11   12    8   10   54                                             
CONECT   12   13   11   26   55                                             
CONECT   13   14   23   12   56                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   22   18                                                  
CONECT   18   17   19   57                                                  
CONECT   19   18   20   58                                                  
CONECT   20   19   21   59                                                  
CONECT   21   20   22   60                                                  
CONECT   22   17   21   61                                                  
CONECT   23   24   25   13   62                                             
CONECT   24   23   63   64   65                                             
CONECT   25   26   23   66   67                                             
CONECT   26   25   36   12   27                                             
CONECT   27   28   26                                                       
CONECT   28   27   30   29                                                  
CONECT   29   28                                                            
CONECT   30   28   35   31                                                  
CONECT   31   30   32   68                                                  
CONECT   32   31   33   69                                                  
CONECT   33   32   34   70                                                  
CONECT   34   33   35   71                                                  
CONECT   35   30   34   72                                                  
CONECT   36    2   37   26                                                  
CONECT   37   36                                                            
CONECT   38   39   40    5    4                                             
CONECT   39   38   73   74   75                                             
CONECT   40   38   76   77   78                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   39                                                            
CONECT   74   39                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
CONECT   77   40                                                            
CONECT   78   40                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  166    0
END

RDKit          3D

78 83  0  0  0  0  0  0  0  0999 V2000
   -3.1011   -2.1504   -2.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -0.6952   -2.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -0.1970   -1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189    1.1980   -1.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0580    1.7796    0.3735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3460    1.0110    1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    1.6770    1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409    2.1052    0.7863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1124    3.5740    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761    1.5325    0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    1.0349   -0.2150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4658    1.4036   -1.6519 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9256    1.9533   -1.9904 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9458    1.0223   -1.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    1.5413   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    2.7177   -0.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    0.4500   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    0.6884    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831   -0.3112    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634   -1.5486    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522   -1.7880   -0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-13-(Benzoyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0,.0,]hexadec-10-en-16-yl benzoic acid	Generator

Chemical Formula

C₃₄H₃₈O₆

Average Mass

542.6720 Da

Monoisotopic Mass

542.26684 Da

IUPAC Name

(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-13-(benzoyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0^{2,4}.0^{7,9}]hexadec-10-en-16-yl benzoate

Traditional Name

(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-13-(benzoyloxy)-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.0^{2,4}.0^{7,9}]hexadec-10-en-16-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])C(=O)\C(=C([H])/[C@]3([H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(O[C@]4([H])[C@@]12[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H38O6/c1-20-18-25-24(32(25,3)4)16-17-33(5)29(39-33)26-27(38-30(36)22-12-8-6-9-13-22)21(2)19-34(26,28(20)35)40-31(37)23-14-10-7-11-15-23/h6-15,18,21,24-27,29H,16-17,19H2,1-5H3/b20-18-/t21-,24-,25+,26+,27-,29+,33+,34+/m0/s1

InChI Key

KIJAQQYGTDMBNC-ROBHZXPNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia micractina	JEOL database	Tian, Y., et al, J. Nat. Prod. 74, 1221 (2011)

Chemical Taxonomy

Classification

Not classified

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	5.76	ALOGPS
logP	7.59	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	82.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	151.3 m³·mol⁻¹	ChemAxon
Polarizability	59.01 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

76962707

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

Tian, Y., et al. (2011). Tian, Y., et al, J. Nat. Prod. 74, 1221 (2011). J. Nat. Prod..

Showing NP-Card for (-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-dibenzoyloxy-5,6-epoxylathyr-12-+ (NP0035987)

MOL for NP0035987 ((-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-dibenzoyloxy-5,6-epoxylathyr-12-+)

3D MOL for NP0035987 ((-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-dibenzoyloxy-5,6-epoxylathyr-12-+)

3D SDF for NP0035987 ((-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-dibenzoyloxy-5,6-epoxylathyr-12-+)

3D-SDF for NP0035987 ((-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-dibenzoyloxy-5,6-epoxylathyr-12-+)

PDB for NP0035987 ((-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-dibenzoyloxy-5,6-epoxylathyr-12-+)

3D PDB for NP0035987 ((-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-dibenzoyloxy-5,6-epoxylathyr-12-+)

SMILES for NP0035987 ((-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-dibenzoyloxy-5,6-epoxylathyr-12-+)

INCHI for NP0035987 ((-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-dibenzoyloxy-5,6-epoxylathyr-12-+)

Structure for NP0035987 ((-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-dibenzoyloxy-5,6-epoxylathyr-12-+)

3D Structure for NP0035987 ((-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-dibenzoyloxy-5,6-epoxylathyr-12-+)