NP-MRD: Showing NP-Card for 12-O-acetyl-7-O-benzoylingol 3,8-ditiglate (NP0034450)

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Record Information

Version

2.0

Created at

2021-06-20 18:10:36 UTC

Updated at

2021-06-30 00:04:50 UTC

NP-MRD ID

NP0034450

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-O-acetyl-7-O-benzoylingol 3,8-ditiglate

Provided By

JEOL Database JEOL Logo

Description

12-O-acetyl-7-O-benzoylingol 3,8-ditiglate is found in Euphorbia royleana. 12-O-acetyl-7-O-benzoylingol 3,8-ditiglate was first documented in 2009 (Li, X. -L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120103D          

 97101  0  0  0  0            999 V2000
    2.7971   -4.6951    5.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -3.9787    3.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -4.1356    2.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940   -5.1105    2.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470   -3.2642    1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682   -2.6845    1.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504   -3.2065    0.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461   -2.3077   -0.1370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3465   -3.0278   -1.1307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5716   -2.7851   -2.6218 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0118   -1.6903   -3.4860 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9625   -0.9167   -2.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -0.2772   -3.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623    0.4582   -2.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9831   -0.2862   -4.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -0.7700   -4.1324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6865   -1.4280   -5.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687   -0.3507   -3.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986   -0.9955   -3.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    0.9640   -2.5141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5477    2.2344   -3.1135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1981    2.9769   -1.9273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2756    4.4783   -2.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859    2.5519   -0.6760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2438    3.4017   -0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    3.2682    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848    2.6428    1.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    4.0013    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539    4.3722   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    4.2174    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194    4.9016    2.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214    1.1407   -1.0215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2971    0.0528   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1060   -1.7338    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -0.9240    0.3449 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1904    0.5567    2.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519    0.8248    3.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    1.1517    4.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6690    0.8837   -3.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -0.2340   -1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9245   -1.6373   -6.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877   -2.3697   -5.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351   -0.7671   -5.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    2.8150   -3.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    2.0366   -3.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2162    2.5789   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9048    4.7026   -3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435    2.5944    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    5.1888   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964    4.6911   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    3.5144   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    3.8637    2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    5.6931    2.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826    5.3635    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3646    0.0215    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0025   -2.7883    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -0.2044   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376    0.7718    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926    1.3538    4.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336    1.4751    6.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    1.0224    6.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    0.4524    3.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -3.0880   -2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -4.6773   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
    2.7971   -4.6951    5.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -3.9787    3.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3465   -3.0278   -1.1307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5716   -2.7851   -2.6218 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0118   -1.6903   -3.4860 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7274   -4.0627   -2.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120103D          

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 14 62  1  0  0  0  0
 14 63  1  0  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 48 92  1  0  0  0  0
 48 93  1  0  0  0  0
 48 94  1  0  0  0  0
 49 95  1  0  0  0  0
 49 96  1  0  0  0  0
 49 97  1  0  0  0  0
 30 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
  2 53  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 41 87  1  0  0  0  0
 42 88  1  0  0  0  0
 43 89  1  0  0  0  0
 44 90  1  0  0  0  0
 45 91  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034450

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(/C(=O)O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]23O[C@@]12\C([H])=C(C([H])([H])[H])/[C@@]([H])(OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]1([H])[C@@]([H])([C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C3=O)C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H48O10/c1-11-20(3)34(42)47-31-28-27(37(28,9)10)30(45-25(8)40)24(7)32(41)38-19-23(6)33(48-35(43)21(4)12-2)39(38,49-38)18-22(5)29(31)46-36(44)26-16-14-13-15-17-26/h11-18,23-24,27-31,33H,19H2,1-10H3/b20-11+,21-12+,22-18-/t23-,24+,27-,28+,29+,30+,31-,33-,38-,39-/m0/s1

> <INCHI_KEY>
GYIJTMQVZGAZIB-SYBPUGEESA-N

> <FORMULA>
C39H48O10

> <MOLECULAR_WEIGHT>
676.803

> <EXACT_MASS>
676.324747746

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.70891017252602

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4S,5R,7S,8S,9R,10Z,12S,13S,14S)-4-(acetyloxy)-3,6,6,10,14-pentamethyl-8,13-bis({[(2E)-2-methylbut-2-enoyl]oxy})-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-9-yl benzoate

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
7.881758272333331

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.756205403889304

> <JCHEM_PKA_STRONGEST_BASIC>
-4.351143001983244

> <JCHEM_POLAR_SURFACE_AREA>
134.8

> <JCHEM_REFRACTIVITY>
180.83379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4S,5R,7S,8S,9R,10Z,12S,13S,14S)-4-(acetyloxy)-3,6,6,10,14-pentamethyl-8,13-bis({[(2E)-2-methylbut-2-enoyl]oxy})-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-9-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
    2.7971   -4.6951    5.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -3.9787    3.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -4.1356    2.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940   -5.1105    2.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470   -3.2642    1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682   -2.6845    1.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504   -3.2065    0.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461   -2.3077   -0.1370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3465   -3.0278   -1.1307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5716   -2.7851   -2.6218 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0118   -1.6903   -3.4860 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9625   -0.9167   -2.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -0.2772   -3.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623    0.4582   -2.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9831   -0.2862   -4.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -0.7700   -4.1324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6865   -1.4280   -5.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687   -0.3507   -3.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986   -0.9955   -3.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    0.9640   -2.5141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5477    2.2344   -3.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981    2.9769   -1.9273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2756    4.4783   -2.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859    2.5519   -0.6760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2438    3.4017   -0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    3.2682    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848    2.6428    1.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    4.0013    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539    4.3722   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    4.2174    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194    4.9016    2.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214    1.1407   -1.0215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2971    0.0528   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -0.8299    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060   -1.7338    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -0.9240    0.3449 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5962   -0.5287    1.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155    0.2272    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895    0.5811    0.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    0.5567    2.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519    0.8248    3.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    1.1517    4.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    1.2187    5.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    0.9614    5.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118    0.6317    3.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544    1.1365   -1.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -3.9980   -2.1563 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7274   -4.0627   -2.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   -5.3548   -2.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002   -5.3129    5.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -3.9638    5.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4662   -3.2389    3.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164   -5.6532    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3371    1.2716   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2162    2.5789   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    4.9773   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883    4.9142   -2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048    4.7026   -3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435    2.5944    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    5.1888   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964    4.6911   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    3.5144   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    3.8637    2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    5.6931    2.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826    5.3635    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    4.1852    2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0926    1.3538    4.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336    1.4751    6.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9271   -4.5214   -3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010   -5.3018   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -5.7785   -3.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -6.0411   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0
 11 10  1  0
 13 14  1  0
 34 36  1  0
 13 15  2  0
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  8  9  1  0
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 24 25  1  0
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 22 24  1  0
  7  5  1  0
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 32 46  1  6
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 24 32  1  0
  2  1  1  0
 36 37  1  0
  5  6  2  0
 33 34  2  0
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  8  7  1  0
 34 35  1  0
 32 20  1  0
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 40 41  2  0
 18 16  1  0
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 11 12  1  0
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 24 74  1  1
 11 60  1  6
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  8 57  1  6
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 23 73  1  0
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 48 92  1  0
 48 93  1  0
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 49 95  1  0
 49 96  1  0
 49 97  1  0
 30 78  1  0
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 31 80  1  0
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 29 75  1  0
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 29 77  1  0
  2 53  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 54  1  0
  4 55  1  0
  4 56  1  0
 35 83  1  0
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 35 85  1  0
 41 87  1  0
 42 88  1  0
 43 89  1  0
 44 90  1  0
 45 91  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       2.797  -4.695   5.090  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.680  -3.979   3.783  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.731  -4.136   2.839  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.594  -5.111   2.882  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.847  -3.264   1.629  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.868  -2.684   1.293  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.650  -3.207   0.998  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.546  -2.308  -0.137  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.347  -3.028  -1.131  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.572  -2.785  -2.622  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.012  -1.690  -3.486  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.963  -0.917  -2.739  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.913  -0.277  -3.476  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.862   0.458  -2.585  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.983  -0.286  -4.698  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.057  -0.770  -4.132  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.687  -1.428  -5.366  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.169  -0.351  -3.175  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.199  -0.996  -3.001  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.013   0.964  -2.514  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.548   2.234  -3.114  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.198   2.977  -1.927  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.276   4.478  -2.153  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.386   2.552  -0.676  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.244   3.402  -0.487  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.639   3.268   0.723  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.085   2.643   1.674  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.664   4.001   0.731  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.254   4.372  -0.596  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.225   4.217   1.938  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.519   4.902   2.236  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.921   1.141  -1.022  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.297   0.053  -0.099  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.510  -0.830   0.554  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.106  -1.734   1.606  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.004  -0.924   0.345  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.596  -0.529   1.598  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.716   0.227   1.518  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.289   0.581   0.502  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.190   0.557   2.883  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.552   0.825   3.068  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.034   1.152   4.336  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.157   1.219   5.419  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.798   0.961   5.238  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.312   0.632   3.971  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.754   1.137  -1.864  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.239  -3.998  -2.156  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.727  -4.063  -2.402  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.422  -5.355  -2.256  0.00  0.00           C+0
HETATM   50  H   UNK     0       3.700  -5.313   5.095  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.881  -3.964   5.900  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.942  -5.335   5.316  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.466  -3.239   3.619  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.516  -5.653   1.934  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.712  -5.868   3.661  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.351  -4.588   3.063  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.543  -2.143  -0.556  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.238  -3.376  -0.612  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.566  -3.042  -2.987  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.551  -2.204  -4.294  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.337   1.272  -2.080  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.669   0.884  -3.189  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.304  -0.234  -1.864  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.584   0.155  -4.486  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.925  -1.637  -6.124  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.188  -2.370  -5.120  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.435  -0.767  -5.817  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.732   2.815  -3.559  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.290   2.037  -3.894  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.216   2.579  -1.812  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.711   4.977  -1.282  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.288   4.914  -2.338  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.905   4.703  -3.021  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.043   2.594   0.202  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.685   5.189  -1.052  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.296   4.691  -0.526  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.239   3.514  -1.277  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.705   3.864   2.830  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.352   5.693   2.974  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.983   5.364   1.362  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.228   4.185   2.663  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.365   0.022   0.122  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.616  -1.571   2.571  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.175  -1.543   1.754  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.002  -2.788   1.342  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.285  -0.204  -0.416  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.238   0.772   2.224  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.093   1.354   4.478  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.534   1.475   6.406  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.115   1.022   6.081  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.247   0.452   3.837  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.219  -3.088  -2.399  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.208  -4.677  -1.633  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.927  -4.521  -3.377  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.501  -5.302  -2.075  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.271  -5.779  -3.255  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.008  -6.041  -1.519  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    3    1   53                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   54   55   56                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8   36    9    7   57                                             
CONECT    9   47    8   10   58                                             
CONECT   10   11    9   59   47                                             
CONECT   11   10   12   16   60                                             
CONECT   12   13   11                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   61   62   63                                             
CONECT   15   13                                                            
CONECT   16   17   18   11   64                                             
CONECT   17   16   65   66   67                                             
CONECT   18   20   19   16                                                  
CONECT   19   18                                                            
CONECT   20   18   21   46   32                                             
CONECT   21   20   22   68   69                                             
CONECT   22   23   21   24   70                                             
CONECT   23   22   71   72   73                                             
CONECT   24   25   22   32   74                                             
CONECT   25   26   24                                                       
CONECT   26   25   28   27                                                  
CONECT   27   26                                                            
CONECT   28   26   30   29                                                  
CONECT   29   28   75   76   77                                             
CONECT   30   28   31   78                                                  
CONECT   31   30   79   80   81                                             
CONECT   32   33   46   24   20                                             
CONECT   33   32   34   82                                                  
CONECT   34   36   33   35                                                  
CONECT   35   34   83   84   85                                             
CONECT   36   34    8   37   86                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42   87                                                  
CONECT   42   41   43   88                                                  
CONECT   43   42   44   89                                                  
CONECT   44   43   45   90                                                  
CONECT   45   44   40   91                                                  
CONECT   46   20   32                                                       
CONECT   47    9   48   49   10                                             
CONECT   48   47   92   93   94                                             
CONECT   49   47   95   96   97                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   33                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   41                                                            
CONECT   88   42                                                            
CONECT   89   43                                                            
CONECT   90   44                                                            
CONECT   91   45                                                            
CONECT   92   48                                                            
CONECT   93   48                                                            
CONECT   94   48                                                            
CONECT   95   49                                                            
CONECT   96   49                                                            
CONECT   97   49                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  202    0
END

RDKit          3D

97101  0  0  0  0  0  0  0  0999 V2000
    2.7971   -4.6951    5.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -3.9787    3.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -4.1356    2.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940   -5.1105    2.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470   -3.2642    1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682   -2.6845    1.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504   -3.2065    0.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461   -2.3077   -0.1370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3465   -3.0278   -1.1307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5716   -2.7851   -2.6218 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0118   -1.6903   -3.4860 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9625   -0.9167   -2.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -0.2772   -3.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623    0.4582   -2.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9831   -0.2862   -4.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -0.7700   -4.1324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6865   -1.4280   -5.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687   -0.3507   -3.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986   -0.9955   -3.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    0.9640   -2.5141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5477    2.2344   -3.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981    2.9769   -1.9273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2756    4.4783   -2.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859    2.5519   -0.6760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2438    3.4017   -0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    3.2682    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848    2.6428    1.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    4.0013    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539    4.3722   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    4.2174    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194    4.9016    2.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214    1.1407   -1.0215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2971    0.0528   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -0.8299    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060   -1.7338    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -0.9240    0.3449 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5962   -0.5287    1.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155    0.2272    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895    0.5811    0.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    0.5567    2.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519    0.8248    3.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    1.1517    4.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    1.2187    5.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    0.9614    5.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118    0.6317    3.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544    1.1365   -1.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -3.9980   -2.1563 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7274   -4.0627   -2.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   -5.3548   -2.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002   -5.3129    5.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -3.9638    5.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418   -5.3348    5.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662   -3.2389    3.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164   -5.6532    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116   -5.8679    3.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511   -4.5878    3.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425   -2.1433   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   -3.3759   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661   -3.0416   -2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -2.2038   -4.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371    1.2716   -2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690    0.8837   -3.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -0.2340   -1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.1545   -4.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245   -1.6373   -6.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877   -2.3697   -5.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351   -0.7671   -5.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    2.8150   -3.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    2.0366   -3.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2162    2.5789   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    4.9773   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883    4.9142   -2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048    4.7026   -3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435    2.5944    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    5.1888   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964    4.6911   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    3.5144   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    3.8637    2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    5.6931    2.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826    5.3635    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    4.1852    2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    0.0215    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158   -1.5715    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   -1.5433    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025   -2.7883    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -0.2044   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376    0.7718    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926    1.3538    4.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336    1.4751    6.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    1.0224    6.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    0.4524    3.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -3.0880   -2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -4.6773   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271   -4.5214   -3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010   -5.3018   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -5.7785   -3.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -6.0411   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 47  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₈O₁₀

Average Mass

676.8030 Da

Monoisotopic Mass

676.32475 Da

IUPAC Name

(1R,3R,4S,5R,7S,8S,9R,10Z,12S,13S,14S)-4-(acetyloxy)-3,6,6,10,14-pentamethyl-8,13-bis({[(2E)-2-methylbut-2-enoyl]oxy})-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-9-yl benzoate

Traditional Name

(1R,3R,4S,5R,7S,8S,9R,10Z,12S,13S,14S)-4-(acetyloxy)-3,6,6,10,14-pentamethyl-8,13-bis({[(2E)-2-methylbut-2-enoyl]oxy})-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-9-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/C(=O)O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]23O[C@@]12\C([H])=C(C([H])([H])[H])/[C@@]([H])(OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]1([H])[C@@]([H])([C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C3=O)C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C39H48O10/c1-11-20(3)34(42)47-31-28-27(37(28,9)10)30(45-25(8)40)24(7)32(41)38-19-23(6)33(48-35(43)21(4)12-2)39(38,49-38)18-22(5)29(31)46-36(44)26-16-14-13-15-17-26/h11-18,23-24,27-31,33H,19H2,1-10H3/b20-11+,21-12+,22-18-/t23-,24+,27-,28+,29+,30+,31-,33-,38-,39-/m0/s1

InChI Key

GYIJTMQVZGAZIB-SYBPUGEESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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 royleana	JEOL database	Li, X. -L., et al, J. Nat. Prod. 72, 1001 (2009)

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	5.1	ALOGPS
logP	7.88	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	16.76	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	134.8 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	180.83 m³·mol⁻¹	ChemAxon
Polarizability	71.71 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Li, X. -L., et al. (2009). Li, X. -L., et al, J. Nat. Prod. 72, 1001 (2009). J. Nat. Prod..

Showing NP-Card for 12-O-acetyl-7-O-benzoylingol 3,8-ditiglate (NP0034450)

MOL for NP0034450 (12-O-acetyl-7-O-benzoylingol 3,8-ditiglate)

3D MOL for NP0034450 (12-O-acetyl-7-O-benzoylingol 3,8-ditiglate)

3D SDF for NP0034450 (12-O-acetyl-7-O-benzoylingol 3,8-ditiglate)

3D-SDF for NP0034450 (12-O-acetyl-7-O-benzoylingol 3,8-ditiglate)

PDB for NP0034450 (12-O-acetyl-7-O-benzoylingol 3,8-ditiglate)

3D PDB for NP0034450 (12-O-acetyl-7-O-benzoylingol 3,8-ditiglate)

SMILES for NP0034450 (12-O-acetyl-7-O-benzoylingol 3,8-ditiglate)

INCHI for NP0034450 (12-O-acetyl-7-O-benzoylingol 3,8-ditiglate)

Structure for NP0034450 (12-O-acetyl-7-O-benzoylingol 3,8-ditiglate)

3D Structure for NP0034450 (12-O-acetyl-7-O-benzoylingol 3,8-ditiglate)