NP-MRD: Showing NP-Card for Fendlerin D (NP0020521)

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Record Information

Version

2.0

Created at

2021-01-06 05:56:10 UTC

Updated at

2021-07-15 17:33:53 UTC

NP-MRD ID

NP0020521

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fendlerin D

Provided By

NPAtlas

Description

Fendlerin D is found in Hypoxylon and Hypoxylon fendleri. Based on a literature review very few articles have been published on (3R)-4-[(4aR,6aS,10aS,10bS)-4a,7,7,10a-tetramethyl-dodecahydronaphtho[2,1-d][1,3]dioxin-3-yl]-5-{[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]methoxy}-3,7-dimethoxy-6-methyl-1,3-dihydro-2-benzofuran-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107523D          

114120  0  0  0  0            999 V2000
   -2.3438    6.3205   -2.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    6.2968   -1.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    5.2148   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393    4.0766   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334    4.0724   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    2.9644   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    1.8799    0.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997    0.8522   -0.4219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0025   -0.1596    0.5211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6756   -1.3193   -0.1767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9196   -0.9255   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   -1.8482   -1.2055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0832   -3.2184   -1.7296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3086   -4.1908   -0.6241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3045   -3.7065    0.4009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1423   -4.6520    1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6900   -3.8662   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370   -2.3531    0.8849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8746   -1.8090    1.9195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1810   -0.6588    2.6157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7774    0.4265    1.6452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9486    1.2689    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    1.2508    2.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    3.1017   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    1.9630    0.3127 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5160    0.8160   -0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -0.3442    0.3024 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5442   -0.2672   -0.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3191   -1.5288    0.1226 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2779   -2.0320    1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244   -2.5999   -0.7294 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4906   -3.8050   -0.9258 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8343   -3.4889   -1.4956 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5567   -2.5105   -0.5653 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7938   -2.0656   -1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060   -3.1696    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005   -1.3146   -0.4203 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3660   -0.1749    0.3280 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6039    1.0798   -0.0628 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1657    0.9938    0.4160 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1588    1.1052    1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0593   -0.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    4.2416   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    5.3010   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    6.3458   -1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197    7.4242   -2.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.8752   -1.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215    4.7117   -0.6543 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6399    5.2692    0.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    4.9351    1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    7.2958   -3.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7722    3.6084   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184    1.3268   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    0.3805   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -0.6410    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2057   -1.7689   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8024   -0.7472   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773   -0.0658   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692   -1.1537   -2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933   -1.9062   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171   -3.5748   -2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423   -3.1558   -2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -5.1235   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -4.4745   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -4.5967    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642   -5.6678    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -4.3062    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3719   -3.0320    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7231   -4.0716   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9455   -2.4743    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8745   -1.5791    1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918   -2.6099    2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8815    0.7109    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216    1.7967    2.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    1.9343    1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -0.3701    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267   -1.2099   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211   -0.1364   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -1.9254    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -3.1511    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -1.5193    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -2.9216   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9594   -4.4411   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728   -4.4449   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015   -4.4173   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315   -2.9678   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701   -1.7724   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1816   -2.9866   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5432   -1.2830   -2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0910   -3.4736    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454   -0.9055   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0678    4.0679   -1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    3.8556    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    5.4009    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    5.3505    0.3987 H   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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 18  1  0  0  0  0
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  6 24  2  0  0  0  0
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M  END

     RDKit          3D

114120  0  0  0  0  0  0  0  0999 V2000
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   -2.0000    6.2968   -1.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8746   -1.8090    1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1810   -0.6588    2.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774    0.4265    1.6452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9486    1.2689    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    1.2508    2.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107523D          

114120  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0020521

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])OC1=C(C2=C(C(=O)O[C@@]2([H])OC([H])([H])[H])C(OC([H])([H])[H])=C1C([H])([H])[H])[C@@]1([H])OC([H])([H])[C@@]2([H])[C@@](O1)(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H64O8/c1-24-32(45-10)30-29(35(46-11)49-34(30)43)31(33(24)47-22-27-39(6)18-12-16-37(2,3)25(39)14-20-41(27,8)44)36-48-23-28-40(7)19-13-17-38(4,5)26(40)15-21-42(28,9)50-36/h25-28,35-36,44H,12-23H2,1-11H3/t25-,26-,27+,28+,35+,36-,39-,40-,41+,42+/m0/s1

> <INCHI_KEY>
DDRZMJBEQHWAGT-XSSXHYASSA-N

> <FORMULA>
C42H64O8

> <MOLECULAR_WEIGHT>
696.966

> <EXACT_MASS>
696.460119021

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
80.01952643059577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-4-[(3S,4aR,6aS,10aS,10bS)-4a,7,7,10a-tetramethyl-dodecahydronaphtho[2,1-d][1,3]dioxin-3-yl]-5-{[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]methoxy}-3,7-dimethoxy-6-methyl-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
6.80

> <JCHEM_LOGP>
8.55071005433333

> <ALOGPS_LOGS>
-6.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.71357034594459

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.215754868951812

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9304317234648165

> <JCHEM_POLAR_SURFACE_AREA>
92.68

> <JCHEM_REFRACTIVITY>
193.37290000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.89e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-4-[(3S,4aR,6aS,10aS,10bS)-4a,7,7,10a-tetramethyl-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-5-{[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl]methoxy}-3,7-dimethoxy-6-methyl-3H-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

114120  0  0  0  0  0  0  0  0999 V2000
   -2.3438    6.3205   -2.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    6.2968   -1.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8393    4.0766   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334    4.0724   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8046    1.8799    0.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997    0.8522   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025   -0.1596    0.5211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6756   -1.3193   -0.1767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9196   -0.9255   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   -1.8482   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -3.2184   -1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3045   -3.7065    0.4009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1423   -4.6520    1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6900   -3.8662   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8746   -1.8090    1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7774    0.4265    1.6452 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8758    1.2508    2.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    3.1017   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    1.9630    0.3127 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0994   -0.3442    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442   -0.2672   -0.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3191   -1.5288    0.1226 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2779   -2.0320    1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244   -2.5999   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906   -3.8050   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343   -3.4889   -1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567   -2.5105   -0.5653 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7938   -2.0656   -1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060   -3.1696    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005   -1.3146   -0.4203 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3660   -0.1749    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039    1.0798   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657    0.9938    0.4160 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1588    1.1052    1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0593   -0.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    4.2416   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    5.3010   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    6.3458   -1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197    7.4242   -2.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    5.8752   -1.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215    4.7117   -0.6543 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6399    5.2692    0.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    4.9351    1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    7.2958   -3.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621    5.5204   -3.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470    6.2193   -3.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641    3.6684    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223    5.1326   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722    3.6084   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184    1.3268   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    0.3805   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -0.6410    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2057   -1.7689   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8024   -0.7472   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773   -0.0658   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692   -1.1537   -2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933   -1.9062   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171   -3.5748   -2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423   -3.1558   -2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -5.1235   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -4.4745   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -4.5967    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642   -5.6678    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -4.3062    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3719   -3.0320    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7231   -4.0716   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1434   -4.7744    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455   -2.4743    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8745   -1.5791    1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918   -2.6099    2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8701   -0.2739    3.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   -1.0613    3.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0688    1.4797    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878    2.1935    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8815    0.7109    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216    1.7967    2.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    1.9343    1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -0.3701    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267   -1.2099   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211   -0.1364   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -1.9254    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -3.1511    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -1.5193    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -2.9216   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722   -2.1968   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594   -4.4411   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728   -4.4449   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015   -4.4173   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315   -2.9678   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701   -1.7724   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1816   -2.9866   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5432   -1.2830   -2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740   -2.5594    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4835   -4.1650    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910   -3.4736    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454   -0.9055   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873   -0.0688   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -0.3366    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549    1.0685   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760    1.9875    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    0.3908    2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947    0.9790    2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    2.1053    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678    4.0679   -1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    3.8556    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    5.4009    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    5.3505    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  1
  6 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  1
 40 42  1  0
 24 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 44  3  1  0
 21  9  1  0
 42 25  1  0
 48 43  1  0
 18 10  1  0
 40 28  1  0
 37 29  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  5 54  1  0
  5 55  1  0
  5 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  1
 11 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 16 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 17 74  1  0
 18 75  1  1
 19 76  1  0
 19 77  1  0
 20 78  1  0
 20 79  1  0
 22 80  1  0
 22 81  1  0
 22 82  1  0
 23 83  1  0
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 27 85  1  0
 27 86  1  0
 28 87  1  6
 30 88  1  0
 30 89  1  0
 30 90  1  0
 31 91  1  0
 31 92  1  0
 32 93  1  0
 32 94  1  0
 33 95  1  0
 33 96  1  0
 35 97  1  0
 35 98  1  0
 35 99  1  0
 36100  1  0
 36101  1  0
 36102  1  0
 37103  1  6
 38104  1  0
 38105  1  0
 39106  1  0
 39107  1  0
 41108  1  0
 41109  1  0
 41110  1  0
 48111  1  6
 50112  1  0
 50113  1  0
 50114  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.344   6.321  -2.868  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.000   6.297  -1.496  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.226   5.215  -1.051  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.839   4.077  -0.597  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.333   4.072  -0.602  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.105   2.964  -0.143  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.805   1.880   0.288  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.400   0.852  -0.422  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.002  -0.160   0.521  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.676  -1.319  -0.177  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.920  -0.926  -0.926  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.698  -1.848  -1.206  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.083  -3.218  -1.730  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.309  -4.191  -0.624  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.305  -3.707   0.401  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.142  -4.652   1.601  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.690  -3.866  -0.111  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.937  -2.353   0.885  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.875  -1.809   1.920  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.181  -0.659   2.616  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.777   0.427   1.645  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.949   1.269   1.285  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.876   1.251   2.363  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.279   3.102  -0.182  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.111   1.963   0.313  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.516   0.816  -0.200  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.099  -0.344   0.302  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.544  -0.267  -0.116  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.319  -1.529   0.123  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.278  -2.032   1.527  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.624  -2.600  -0.729  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.491  -3.805  -0.926  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.834  -3.489  -1.496  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.557  -2.510  -0.565  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.794  -2.066  -1.364  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.006  -3.170   0.682  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.700  -1.315  -0.420  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.366  -0.175   0.328  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.604   1.080  -0.063  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.166   0.994   0.416  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.159   1.105   1.899  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.440   2.059  -0.110  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.917   4.242  -0.632  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.163   5.301  -1.073  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.026   6.346  -1.623  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.620   7.424  -2.089  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.301   5.875  -1.504  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.321   4.712  -0.654  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.640   5.269   0.617  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.893   4.935   1.043  0.00  0.00           C+0
HETATM   51  H   UNK     0      -2.040   7.296  -3.331  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.862   5.520  -3.441  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.447   6.219  -3.022  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.664   3.668   0.372  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.722   5.133  -0.603  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.772   3.608  -1.487  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.218   1.327  -1.051  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.754   0.381  -1.157  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.094  -0.641   1.013  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.206  -1.769  -1.617  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.802  -0.747  -0.301  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.777  -0.066  -1.587  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.669  -1.154  -2.076  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.693  -1.906  -0.769  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.217  -3.575  -2.328  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.942  -3.156  -2.433  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.739  -5.123  -1.080  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.354  -4.474  -0.153  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.062  -4.597   2.203  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.964  -5.668   1.183  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.258  -4.306   2.155  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.372  -3.032   0.153  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.723  -4.072  -1.221  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.143  -4.774   0.333  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.946  -2.474   1.422  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.875  -1.579   1.560  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.992  -2.610   2.701  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.870  -0.274   3.382  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.299  -1.061   3.137  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.069   1.480   0.208  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.988   2.193   1.902  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.882   0.711   1.591  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.422   1.797   2.977  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.997   1.934   1.412  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.923  -0.370   1.374  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.627  -1.210  -0.198  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.521  -0.136  -1.241  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.222  -1.925   1.888  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.440  -3.151   1.537  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.917  -1.519   2.242  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.737  -2.922  -0.143  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.272  -2.197  -1.680  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.959  -4.441  -1.693  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.573  -4.445  -0.032  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.402  -4.417  -1.596  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.731  -2.968  -2.459  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.570  -1.772  -0.617  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.182  -2.987  -1.847  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.543  -1.283  -2.079  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.974  -2.559   1.592  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.484  -4.165   0.806  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.091  -3.474   0.574  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.545  -0.906  -1.467  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.387  -0.069  -0.123  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.443  -0.337   1.399  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.555   1.069  -1.185  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.076   1.988   0.294  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.493   0.391   2.420  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.195   0.979   2.325  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.833   2.105   2.253  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.068   4.068  -1.063  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.985   3.856   1.151  0.00  0.00           H+0
HETATM  113  H   UNK     0       4.088   5.401   2.046  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.705   5.351   0.399  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   54   55   56                                             
CONECT    6    4    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   57   58                                             
CONECT    9    8   10   21   59                                             
CONECT   10    9   11   12   18                                             
CONECT   11   10   60   61   62                                             
CONECT   12   10   13   63   64                                             
CONECT   13   12   14   65   66                                             
CONECT   14   13   15   67   68                                             
CONECT   15   14   16   17   18                                             
CONECT   16   15   69   70   71                                             
CONECT   17   15   72   73   74                                             
CONECT   18   15   19   10   75                                             
CONECT   19   18   20   76   77                                             
CONECT   20   19   21   78   79                                             
CONECT   21   20   22   23    9                                             
CONECT   22   21   80   81   82                                             
CONECT   23   21   83                                                       
CONECT   24    6   25   43                                                  
CONECT   25   24   26   42   84                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   85   86                                             
CONECT   28   27   29   40   87                                             
CONECT   29   28   30   31   37                                             
CONECT   30   29   88   89   90                                             
CONECT   31   29   32   91   92                                             
CONECT   32   31   33   93   94                                             
CONECT   33   32   34   95   96                                             
CONECT   34   33   35   36   37                                             
CONECT   35   34   97   98   99                                             
CONECT   36   34  100  101  102                                             
CONECT   37   34   38   29  103                                             
CONECT   38   37   39  104  105                                             
CONECT   39   38   40  106  107                                             
CONECT   40   39   41   42   28                                             
CONECT   41   40  108  109  110                                             
CONECT   42   40   25                                                       
CONECT   43   24   44   48                                                  
CONECT   44   43   45    3                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   43  111                                             
CONECT   49   48   50                                                       
CONECT   50   49  112  113  114                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   17                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   19                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   22                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   23                                                            
CONECT   84   25                                                            
CONECT   85   27                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   30                                                            
CONECT   89   30                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   32                                                            
CONECT   95   33                                                            
CONECT   96   33                                                            
CONECT   97   35                                                            
CONECT   98   35                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   36                                                            
CONECT  102   36                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   39                                                            
CONECT  108   41                                                            
CONECT  109   41                                                            
CONECT  110   41                                                            
CONECT  111   48                                                            
CONECT  112   50                                                            
CONECT  113   50                                                            
CONECT  114   50                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  240    0
END

RDKit          3D

114120  0  0  0  0  0  0  0  0999 V2000
   -2.3438    6.3205   -2.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    6.2968   -1.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    5.2148   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393    4.0766   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334    4.0724   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    2.9644   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    1.8799    0.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997    0.8522   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025   -0.1596    0.5211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6756   -1.3193   -0.1767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9196   -0.9255   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   -1.8482   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -3.2184   -1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
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 50112  1  0
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 50114  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₂H₆₄O₈

Average Mass

696.9660 Da

Monoisotopic Mass

696.46012 Da

IUPAC Name

(3R)-4-[(3S,4aR,6aS,10aS,10bS)-4a,7,7,10a-tetramethyl-dodecahydronaphtho[2,1-d][1,3]dioxin-3-yl]-5-{[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]methoxy}-3,7-dimethoxy-6-methyl-1,3-dihydro-2-benzofuran-1-one

Traditional Name

(3R)-4-[(3S,4aR,6aS,10aS,10bS)-4a,7,7,10a-tetramethyl-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-5-{[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl]methoxy}-3,7-dimethoxy-6-methyl-3H-2-benzofuran-1-one

CAS Registry Number

Not Available

SMILES

CO[C@@H]1OC(=O)C2=C(OC)C(C)=C(OC[C@H]3[C@](C)(O)CC[C@H]4C(C)(C)CCC[C@]34C)C(C3OC[C@H]4[C@@](C)(CC[C@H]5C(C)(C)CCC[C@]45C)O3)=C12

InChI Identifier

InChI=1S/C42H64O8/c1-24-32(45-10)30-29(35(46-11)49-34(30)43)31(33(24)47-22-27-39(6)18-12-16-37(2,3)25(39)14-20-41(27,8)44)36-48-23-28-40(7)19-13-17-38(4,5)26(40)15-21-42(28,9)50-36/h25-28,35-36,44H,12-23H2,1-11H3/t25-,26-,27+,28+,35+,36?,39-,40-,41+,42+/m0/s1

InChI Key

DDRZMJBEQHWAGT-XSSXHYASSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hypoxylon	NPAtlas	31476402
Hypoxylon fendleri	LOTUS Database	35616633

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	6.8	ALOGPS
logP	8.55	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	13.22	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	193.37 m³·mol⁻¹	ChemAxon
Polarizability	80.02 Å³	ChemAxon
Number of Rings	7	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

NPAtlas ID

NPA027065

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

146683469

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Fendlerin D (NP0020521)

MOL for NP0020521 (Fendlerin D)

3D MOL for NP0020521 (Fendlerin D)

3D SDF for NP0020521 (Fendlerin D)

3D-SDF for NP0020521 (Fendlerin D)

PDB for NP0020521 (Fendlerin D)

3D PDB for NP0020521 (Fendlerin D)

SMILES for NP0020521 (Fendlerin D)

INCHI for NP0020521 (Fendlerin D)

Structure for NP0020521 (Fendlerin D)

3D Structure for NP0020521 (Fendlerin D)