NP-MRD: Showing NP-Card for 7,8beta,9beta,14alpha,15beta-pentaacetoxy-3beta-benzoyloxy-1alpha,5beta-d+ (NP0033206)

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Record Information

Version

1.0

Created at

2021-06-19 23:48:51 UTC

Updated at

2021-06-30 00:02:51 UTC

NP-MRD ID

NP0033206

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,8beta,9beta,14alpha,15beta-pentaacetoxy-3beta-benzoyloxy-1alpha,5beta-d+

Provided By

JEOL Database JEOL Logo

Description

7,8beta,9beta,14alpha,15beta-pentaacetoxy-3beta-benzoyloxy-1alpha,5beta-d+ is found in Pedilanthus tithymaloides. It was first documented in 2007 (Mongkolvisut, W., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101483D          

 99101  0  0  0  0            999 V2000
   -1.7178   -4.5341   -5.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694   -3.2591   -4.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -2.1627   -4.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -3.5268   -3.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -2.4244   -2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -1.4049   -2.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636   -1.4031   -3.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   -0.1246   -1.6157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2246    0.3093   -1.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815   -0.2213   -0.2916 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4045   -0.3717   -0.4624 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8956    0.6588   -1.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809    0.3566   -2.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -0.7076   -2.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609    1.5191   -2.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253    1.4219   -3.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9206    2.4856   -4.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1548    3.6498   -4.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932    3.7537   -3.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    2.6917   -2.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929   -0.1568    0.9730 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3952    0.0452    1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867    1.0687    1.4282 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0353    1.1322    2.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    0.9877    0.7017 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5649    2.1901   -0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158    3.4382    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756    4.4529   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    3.7150    1.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    0.8586    1.5678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5978    1.7940    2.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    2.7140    2.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    3.5146    4.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931    2.8851    1.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119   -0.4846    2.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554   -1.0362    3.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676   -1.1597    1.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   -0.8350    1.1069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9683   -2.0072    0.2557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4249   -1.5738   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0932   -3.3079    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -2.2834   -1.1071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3969   -1.1439   -1.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -1.3295   -3.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038   -0.0601   -3.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035   -2.3622   -3.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874   -2.5960   -0.9556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5667   -3.9761   -0.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   -4.3132    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704   -5.7674    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7315   -4.9438   -5.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -5.2507   -4.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7518    0.1865   -2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -1.1177    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -1.3722   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303    0.5174   -3.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8261    2.4052   -5.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643    4.4778   -5.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    4.6627   -3.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    2.7915   -2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.0279    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567    0.1570    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    0.9399    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -0.8185    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    1.9599    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052    1.9282    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    5.4334   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    4.1905   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774    4.5059   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403    1.1603    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222    2.8577    4.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    4.0265    4.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293    4.2671    4.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -1.3533    2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579   -0.2936    4.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -1.9145    3.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210   -2.0506    2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    0.0054    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242   -0.4693    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563   -0.5991   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0279   -1.4862    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195   -2.3069   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702   -3.1378    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108   -4.0859    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259   -3.7170    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668   -3.1776   -1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8526    0.6904   -3.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029    0.3031   -4.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368   -0.2548   -4.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -1.9616   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378   -6.3707   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4493   -6.0351    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0  0  0  0
 30 35  1  0  0  0  0
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M  END

     RDKit          3D

 99101  0  0  0  0  0  0  0  0999 V2000
   -1.7178   -4.5341   -5.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694   -3.2591   -4.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0254   -1.4049   -2.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636   -1.4031   -3.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   -0.1246   -1.6157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2246    0.3093   -1.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815   -0.2213   -0.2916 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4045   -0.3717   -0.4624 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.9809    0.3566   -2.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2068   -2.2834   -1.1071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3969   -1.1439   -1.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -1.3295   -3.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038   -0.0601   -3.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101483D          

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 25 23  1  0  0  0  0
 49 51  2  0  0  0  0
 21 22  1  0  0  0  0
 31 32  1  0  0  0  0
 10 25  1  0  0  0  0
 32 33  1  0  0  0  0
 11 12  1  0  0  0  0
 32 34  2  0  0  0  0
 25 30  1  0  0  0  0
  8  9  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
 11 61  1  6  0  0  0
 23 71  1  6  0  0  0
 21 67  1  1  0  0  0
 30 76  1  6  0  0  0
 37 83  1  0  0  0  0
  8 58  1  6  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 42 92  1  6  0  0  0
 47 96  1  1  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 24 72  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 40 86  1  0  0  0  0
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  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
 16 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 64  1  0  0  0  0
 19 65  1  0  0  0  0
 20 66  1  0  0  0  0
 28 73  1  0  0  0  0
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 45 95  1  0  0  0  0
 50 97  1  0  0  0  0
 50 98  1  0  0  0  0
 50 99  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
  9 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033206

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]2([H])[C@]([H])(O[H])\C(=C(OC(=O)C([H])([H])[H])/[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]12OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H48O14/c1-18-16-17-36(9,10)34(49-24(7)41)31(47-22(5)39)30(46-21(4)38)19(2)28(43)27-29(50-35(45)26-14-12-11-13-15-26)20(3)32(44)37(27,51-25(8)42)33(18)48-23(6)40/h11-16,20,27-29,31-34,43-44H,17H2,1-10H3/b18-16-,30-19+/t20-,27+,28-,29+,31+,32+,33-,34+,37+/m1/s1

> <INCHI_KEY>
WOCBVRWGOSYWRB-MNZPITGFSA-N

> <FORMULA>
C37H48O14

> <MOLECULAR_WEIGHT>
716.777

> <EXACT_MASS>
716.304406226

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
73.19717635920003

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,3aS,4R,9R,10R,13S,13aS)-3a,4,9,10,11-pentakis(acetyloxy)-3,13-dihydroxy-2,5,8,8,12-pentamethyl-1H,2H,3H,3aH,4H,7H,8H,9H,10H,13H,13aH-cyclopenta[12]annulen-1-yl benzoate

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
2.4501066426666642

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.181236987434868

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.450800429561784

> <JCHEM_PKA_STRONGEST_BASIC>
-3.215178310191031

> <JCHEM_POLAR_SURFACE_AREA>
198.25999999999996

> <JCHEM_REFRACTIVITY>
178.39600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,3aS,4R,9R,10R,13S,13aS)-3a,4,9,10,11-pentakis(acetyloxy)-3,13-dihydroxy-2,5,8,8,12-pentamethyl-1H,2H,3H,4H,7H,9H,10H,13H,13aH-cyclopenta[12]annulen-1-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99101  0  0  0  0  0  0  0  0999 V2000
   -1.7178   -4.5341   -5.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694   -3.2591   -4.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -2.1627   -4.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -3.5268   -3.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -2.4244   -2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -1.4049   -2.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636   -1.4031   -3.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   -0.1246   -1.6157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2246    0.3093   -1.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815   -0.2213   -0.2916 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4045   -0.3717   -0.4624 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8956    0.6588   -1.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809    0.3566   -2.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -0.7076   -2.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609    1.5191   -2.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253    1.4219   -3.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9206    2.4856   -4.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1548    3.6498   -4.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932    3.7537   -3.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    2.6917   -2.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929   -0.1568    0.9730 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3952    0.0452    1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867    1.0687    1.4282 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0353    1.1322    2.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    0.9877    0.7017 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5649    2.1901   -0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158    3.4382    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756    4.4529   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    3.7150    1.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5978    1.7940    2.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0554   -1.0362    3.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676   -1.1597    1.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   -0.8350    1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683   -2.0072    0.2557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4249   -1.5738   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0932   -3.3079    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -2.2834   -1.1071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3969   -1.1439   -1.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -1.3295   -3.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038   -0.0601   -3.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035   -2.3622   -3.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874   -2.5960   -0.9556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5667   -3.9761   -0.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   -4.3132    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704   -5.7674    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882   -3.5610    0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -4.9438   -5.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -5.2507   -4.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418   -4.3296   -6.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6560   -1.3722   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303    0.5174   -3.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4643    4.4778   -5.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    4.6627   -3.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7489    0.9399    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -0.8185    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    1.9599    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052    1.9282    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    5.4334   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    4.1905   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4403    1.1603    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222    2.8577    4.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    4.0265    4.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293    4.2671    4.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3210   -2.0506    2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1242   -0.4693    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0279   -1.4862    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6702   -3.1378    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108   -4.0859    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259   -3.7170    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668   -3.1776   -1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8526    0.6904   -3.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029    0.3031   -4.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368   -0.2548   -4.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -1.9616   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378   -6.3707   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -5.9649    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -6.0351    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 35  1  0
 39 40  1  6
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 39 41  1  0
  5  6  2  0
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  6  8  1  0
 10 60  1  1
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 23 21  1  0
 13 14  2  0
 37 38  1  0
 13 15  1  0
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 30 31  1  0
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  4  2  1  0
 43 44  1  0
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 49 51  2  0
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 25 30  1  0
  8  9  1  0
  1 52  1  0
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  1 54  1  0
 11 61  1  6
 23 71  1  6
 21 67  1  1
 30 76  1  6
 37 83  1  0
  8 58  1  6
 38 84  1  0
 38 85  1  0
 42 92  1  6
 47 96  1  1
 36 80  1  0
 36 81  1  0
 36 82  1  0
 24 72  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 40 86  1  0
 40 87  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 41 91  1  0
  7 55  1  0
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  7 57  1  0
 16 62  1  0
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 18 64  1  0
 19 65  1  0
 20 66  1  0
 28 73  1  0
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 45 94  1  0
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 50 98  1  0
 50 99  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
  9 59  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      -1.718  -4.534  -5.080  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.569  -3.259  -4.307  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.934  -2.163  -4.713  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.955  -3.527  -3.107  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.848  -2.424  -2.223  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.025  -1.405  -2.448  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.964  -1.403  -3.633  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.103  -0.125  -1.616  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.225   0.309  -1.341  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.882  -0.221  -0.292  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.405  -0.372  -0.462  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.896   0.659  -1.338  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.981   0.357  -2.094  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.577  -0.708  -2.101  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.361   1.519  -2.940  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.525   1.422  -3.714  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.921   2.486  -4.527  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.155   3.650  -4.574  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.993   3.754  -3.809  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.595   2.692  -2.994  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.893  -0.157   0.973  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.395   0.045   1.132  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.087   1.069   1.428  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.035   1.132   2.842  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.699   0.988   0.702  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.565   2.190  -0.153  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.616   3.438   0.378  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.276   4.453  -0.669  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.920   3.715   1.530  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.631   0.859   1.568  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.598   1.794   2.680  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.595   2.714   2.763  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.437   3.515   4.021  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.493   2.885   1.951  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.012  -0.485   2.205  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.055  -1.036   3.238  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.168  -1.160   1.997  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.348  -0.835   1.107  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.968  -2.007   0.256  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.425  -1.574  -0.075  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.093  -3.308   1.079  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.207  -2.283  -1.107  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.397  -1.144  -1.986  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.209  -1.329  -3.067  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.304  -0.060  -3.857  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.803  -2.362  -3.343  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.687  -2.596  -0.956  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.567  -3.976  -0.517  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.432  -4.313   0.152  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.470  -5.767   0.509  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.488  -3.561   0.434  0.00  0.00           O+0
HETATM   52  H   UNK     0      -0.732  -4.944  -5.312  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.308  -5.251  -4.504  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.242  -4.330  -6.018  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.990  -1.227  -3.304  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.684  -0.612  -4.336  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.977  -2.351  -4.177  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.531   0.669  -2.240  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.752   0.187  -2.151  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.564  -1.118   0.243  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.656  -1.372  -0.833  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.130   0.517  -3.685  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.826   2.405  -5.124  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.464   4.478  -5.207  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.398   4.663  -3.848  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.685   2.792  -2.409  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.624  -1.028   1.581  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.657   0.157   2.189  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.749   0.940   0.610  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.943  -0.819   0.742  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.635   1.960   1.100  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.505   1.928   3.053  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.159   5.433  -0.199  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.672   4.191  -1.147  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.077   4.506  -1.409  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.440   1.160   0.901  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.522   2.858   4.890  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.472   4.027   4.019  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.229   4.267   4.073  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.877  -1.353   2.773  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.158  -0.294   4.013  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.460  -1.915   3.754  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.321  -2.051   2.606  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.131   0.005   0.443  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.124  -0.469   1.794  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.456  -0.599  -0.573  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.028  -1.486   0.837  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.920  -2.307  -0.722  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.670  -3.138   1.996  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.611  -4.086   0.506  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.126  -3.717   1.378  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.667  -3.178  -1.549  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.853   0.690  -3.283  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.303   0.303  -4.104  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.837  -0.255  -4.792  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.283  -1.962  -0.179  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.538  -6.371  -0.399  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.321  -5.965   1.167  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.449  -6.035   1.038  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    3    4    1                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    6   47    4                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   55   56   57                                             
CONECT    8    6   10    9   58                                             
CONECT    9    8   59                                                       
CONECT   10   60    8   11   25                                             
CONECT   11   21   10   12   61                                             
CONECT   12   13   11                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17   62                                                  
CONECT   17   16   18   63                                                  
CONECT   18   17   19   64                                                  
CONECT   19   18   20   65                                                  
CONECT   20   19   15   66                                                  
CONECT   21   23   11   22   67                                             
CONECT   22   21   68   69   70                                             
CONECT   23   21   24   25   71                                             
CONECT   24   23   72                                                       
CONECT   25   26   23   10   30                                             
CONECT   26   27   25                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   73   74   75                                             
CONECT   29   27                                                            
CONECT   30   35   31   25   76                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   77   78   79                                             
CONECT   34   32                                                            
CONECT   35   30   37   36                                                  
CONECT   36   35   80   81   82                                             
CONECT   37   35   38   83                                                  
CONECT   38   37   39   84   85                                             
CONECT   39   40   41   42   38                                             
CONECT   40   39   86   87   88                                             
CONECT   41   39   89   90   91                                             
CONECT   42   43   39   47   92                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44   93   94   95                                             
CONECT   46   44                                                            
CONECT   47   42    5   48   96                                             
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   97   98   99                                             
CONECT   51   49                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   30                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   40                                                            
CONECT   87   40                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   41                                                            
CONECT   92   42                                                            
CONECT   93   45                                                            
CONECT   94   45                                                            
CONECT   95   45                                                            
CONECT   96   47                                                            
CONECT   97   50                                                            
CONECT   98   50                                                            
CONECT   99   50                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  202    0
END

RDKit          3D

99101  0  0  0  0  0  0  0  0999 V2000
   -1.7178   -4.5341   -5.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694   -3.2591   -4.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -2.1627   -4.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -3.5268   -3.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -2.4244   -2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -1.4049   -2.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636   -1.4031   -3.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   -0.1246   -1.6157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2246    0.3093   -1.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815   -0.2213   -0.2916 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4045   -0.3717   -0.4624 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8956    0.6588   -1.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809    0.3566   -2.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -0.7076   -2.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609    1.5191   -2.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253    1.4219   -3.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9206    2.4856   -4.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1548    3.6498   -4.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932    3.7537   -3.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    2.6917   -2.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929   -0.1568    0.9730 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3952    0.0452    1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867    1.0687    1.4282 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0353    1.1322    2.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    0.9877    0.7017 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5649    2.1901   -0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158    3.4382    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756    4.4529   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    3.7150    1.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    0.8586    1.5678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5978    1.7940    2.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    2.7140    2.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    3.5146    4.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931    2.8851    1.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119   -0.4846    2.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554   -1.0362    3.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676   -1.1597    1.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   -0.8350    1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683   -2.0072    0.2557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4249   -1.5738   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0932   -3.3079    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -2.2834   -1.1071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3969   -1.1439   -1.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -1.3295   -3.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038   -0.0601   -3.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035   -2.3622   -3.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874   -2.5960   -0.9556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5667   -3.9761   -0.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   -4.3132    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704   -5.7674    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882   -3.5610    0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -4.9438   -5.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -5.2507   -4.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418   -4.3296   -6.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -1.2273   -3.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -0.6121   -4.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -2.3511   -4.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    0.6687   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518    0.1865   -2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -1.1177    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -1.3722   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303    0.5174   -3.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8261    2.4052   -5.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643    4.4778   -5.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    4.6627   -3.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    2.7915   -2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.0279    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567    0.1570    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    0.9399    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -0.8185    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    1.9599    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052    1.9282    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    5.4334   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    4.1905   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774    4.5059   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403    1.1603    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222    2.8577    4.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    4.0265    4.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293    4.2671    4.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -1.3533    2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579   -0.2936    4.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -1.9145    3.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210   -2.0506    2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    0.0054    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242   -0.4693    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563   -0.5991   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0279   -1.4862    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195   -2.3069   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702   -3.1378    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108   -4.0859    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259   -3.7170    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668   -3.1776   -1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8526    0.6904   -3.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029    0.3031   -4.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368   -0.2548   -4.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -1.9616   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378   -6.3707   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -5.9649    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -6.0351    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 59  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₈O₁₄

Average Mass

716.7770 Da

Monoisotopic Mass

716.30441 Da

IUPAC Name

(1S,2S,3S,3aS,4R,9R,10R,13S,13aS)-3a,4,9,10,11-pentakis(acetyloxy)-3,13-dihydroxy-2,5,8,8,12-pentamethyl-1H,2H,3H,3aH,4H,7H,8H,9H,10H,13H,13aH-cyclopenta[12]annulen-1-yl benzoate

Traditional Name

(1S,2S,3S,3aS,4R,9R,10R,13S,13aS)-3a,4,9,10,11-pentakis(acetyloxy)-3,13-dihydroxy-2,5,8,8,12-pentamethyl-1H,2H,3H,4H,7H,9H,10H,13H,13aH-cyclopenta[12]annulen-1-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]2([H])[C@]([H])(O[H])\C(=C(OC(=O)C([H])([H])[H])/[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]12OC(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H48O14/c1-18-16-17-36(9,10)34(49-24(7)41)31(47-22(5)39)30(46-21(4)38)19(2)28(43)27-29(50-35(45)26-14-12-11-13-15-26)20(3)32(44)37(27,51-25(8)42)33(18)48-23(6)40/h11-16,20,27-29,31-34,43-44H,17H2,1-10H3/b18-16-,30-19+/t20-,27+,28-,29+,31+,32+,33-,34+,37+/m1/s1

InChI Key

WOCBVRWGOSYWRB-MNZPITGFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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 tithymaloides	JEOL database	Mongkolvisut, W., et al, J. Nat. Prod. 70, 1434 (2007)

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	3.43	ALOGPS
logP	2.45	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	198.26 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	178.4 m³·mol⁻¹	ChemAxon
Polarizability	73.2 Å³	ChemAxon
Number of Rings	3	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

Mongkolvisut, W., et al. (2007). Mongkolvisut, W., et al, J. Nat. Prod. 70, 1434 (2007). J. Nat. Prod..

Showing NP-Card for 7,8beta,9beta,14alpha,15beta-pentaacetoxy-3beta-benzoyloxy-1alpha,5beta-d+ (NP0033206)

MOL for NP0033206 (7,8beta,9beta,14alpha,15beta-pentaacetoxy-3beta-benzoyloxy-1alpha,5beta-d+)

3D MOL for NP0033206 (7,8beta,9beta,14alpha,15beta-pentaacetoxy-3beta-benzoyloxy-1alpha,5beta-d+)

3D SDF for NP0033206 (7,8beta,9beta,14alpha,15beta-pentaacetoxy-3beta-benzoyloxy-1alpha,5beta-d+)

3D-SDF for NP0033206 (7,8beta,9beta,14alpha,15beta-pentaacetoxy-3beta-benzoyloxy-1alpha,5beta-d+)

PDB for NP0033206 (7,8beta,9beta,14alpha,15beta-pentaacetoxy-3beta-benzoyloxy-1alpha,5beta-d+)

3D PDB for NP0033206 (7,8beta,9beta,14alpha,15beta-pentaacetoxy-3beta-benzoyloxy-1alpha,5beta-d+)

SMILES for NP0033206 (7,8beta,9beta,14alpha,15beta-pentaacetoxy-3beta-benzoyloxy-1alpha,5beta-d+)

INCHI for NP0033206 (7,8beta,9beta,14alpha,15beta-pentaacetoxy-3beta-benzoyloxy-1alpha,5beta-d+)

Structure for NP0033206 (7,8beta,9beta,14alpha,15beta-pentaacetoxy-3beta-benzoyloxy-1alpha,5beta-d+)

3D Structure for NP0033206 (7,8beta,9beta,14alpha,15beta-pentaacetoxy-3beta-benzoyloxy-1alpha,5beta-d+)