NP-MRD: Showing NP-Card for (1r,5r,6r,7s,8r,9z,11s,15e,17r)-5-[(2s,4s,5e)-4,6-dimethyl-7-oxonon-5-en-2-yl]-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one (NP0256959)

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Record Information

Version

1.0

Created at

2022-09-07 21:57:10 UTC

Updated at

2022-09-07 21:57:10 UTC

NP-MRD ID

NP0256959

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,5r,6r,7s,8r,9z,11s,15e,17r)-5-[(2s,4s,5e)-4,6-dimethyl-7-oxonon-5-en-2-yl]-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one

Description

Based on a literature review very few articles have been published on (1R,5R,6R,7S,8R,9Z,11S,15Z,17R)-5-[(2S,4S,5E)-4,6-dimethyl-7-oxonon-5-en-2-yl]-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]Henicosa-9,15,18-trien-3-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108033D          

 95 96  0  0  0  0            999 V2000
    9.3083   -0.1494    2.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2176   -1.0512    2.2018 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4276   -0.2850    1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6922    0.9052    0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145   -0.9661    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330   -2.3609    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6368   -0.2717   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049   -0.7040   -1.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3297   -2.1449   -1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573    0.0652   -0.7405 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0745   -0.2956   -1.5313 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2142   -0.0322   -3.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    0.3216   -1.0536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4574   -0.0403    0.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -1.2416    0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933   -1.4751    1.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -2.3437    0.3262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8270   -1.8980    0.0771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8722   -0.4904    0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -2.3239   -1.2988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5488   -3.0636   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -2.6267   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813   -2.9964   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680   -1.7596    0.6568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7400   -2.3602    1.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -1.6334    1.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437   -2.7764    2.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5437   -0.4793    1.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3889    0.7113    1.1160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3514    1.6617    1.6611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2421    2.9258    0.8387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8794    3.5559    1.0281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9788    4.3031    2.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932    4.4976   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    4.1539   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    2.7422   -1.4108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7197    2.6213   -2.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482    2.3215   -2.0867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6884    1.2589   -2.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545    1.8258   -1.1864 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6645    2.4264    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7842    0.3800    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0381   -0.7677    3.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8393    0.6009    3.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5555   -1.3006    3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6886   -1.9697    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772   -2.6083    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663   -2.3893    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2113   -3.1284    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    0.7921   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984   -0.2533   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -2.6569   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657   -2.7318   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -2.2845   -2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -0.2138    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    1.1320   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981   -1.3970   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -0.6334   -3.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773   -0.3723   -3.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    1.0321   -3.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -0.0728   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -2.7309   -0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -3.2041    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547   -0.3340    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008   -3.0068   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -1.4269   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267   -3.8891   -1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5730   -2.1981   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0872   -3.1448   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0539   -3.9752   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401   -0.7846    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474   -3.1087    3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6602   -2.5247    3.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4454   -3.6357    2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2422   -0.4964    2.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3671    1.2769    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2963    0.5111    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931    1.9249    2.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    1.2379    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5038    2.6977   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0421    3.6104    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064    2.7913    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453    4.7854    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    5.5106   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427    4.8508   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    2.0312   -0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    3.5248   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266    1.7024   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062    2.5440   -3.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    3.1698   -2.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352    0.8380   -2.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    2.2118   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057    3.4839    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    1.7788    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912    2.2929    0.6617 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 19  1  6  0  0  0
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 21 22  2  0  0  0  0
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M  END

     RDKit          3D

 95 96  0  0  0  0  0  0  0  0999 V2000
    9.3083   -0.1494    2.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2176   -1.0512    2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4276   -0.2850    1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6922    0.9052    0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145   -0.9661    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330   -2.3609    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6368   -0.2717   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049   -0.7040   -1.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3297   -2.1449   -1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573    0.0652   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -0.2956   -1.5313 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2142   -0.0322   -3.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    0.3216   -1.0536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4574   -0.0403    0.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -1.2416    0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933   -1.4751    1.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -2.3437    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -1.8980    0.0771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8722   -0.4904    0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -2.3239   -1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488   -3.0636   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8794    3.5559    1.0281 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.3482    2.3215   -2.0867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6884    1.2589   -2.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545    1.8258   -1.1864 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6645    2.4264    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7842    0.3800    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0381   -0.7677    3.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8393    0.6009    3.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5555   -1.3006    3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108033D          

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 24 71  1  6  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 82  1  1  0  0  0
 33 83  1  0  0  0  0
 34 84  1  0  0  0  0
 35 85  1  0  0  0  0
 36 86  1  1  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 38 90  1  6  0  0  0
 39 91  1  0  0  0  0
 40 92  1  6  0  0  0
 41 93  1  0  0  0  0
 41 94  1  0  0  0  0
 41 95  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256959

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])\C([H])=C([H])/[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[C@]2(O[H])O[C@@]([H])(C(=C([H])C2([H])[H])C([H])([H])[H])\C(=C([H])/C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C(\[H])=C(\C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O7/c1-9-29(36)25(6)18-21(2)19-26(7)33-27(8)31(38)22(3)14-15-28(35)13-11-10-12-23(4)32-24(5)16-17-34(39,41-32)20-30(37)40-33/h12,14-16,18,21-22,26-28,31-33,35,38-39H,9-11,13,17,19-20H2,1-8H3/b15-14-,23-12-,25-18+/t21-,22-,26+,27-,28+,31+,32-,33-,34-/m1/s1

> <INCHI_KEY>
JNPVEFIKDSAQPB-ICYFJBJZSA-N

> <FORMULA>
C34H54O7

> <MOLECULAR_WEIGHT>
574.799

> <EXACT_MASS>
574.386954079

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
66.39412322537932

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,6R,7S,8R,9Z,11S,15Z,17R)-5-[(2S,4S,5E)-4,6-dimethyl-7-oxonon-5-en-2-yl]-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
6.283272616333331

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.572566894260177

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.708177470011462

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5963671718150216

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
165.87170000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6R,7S,8R,9Z,11S,15Z,17R)-5-[(2S,4S,5E)-4,6-dimethyl-7-oxonon-5-en-2-yl]-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95 96  0  0  0  0  0  0  0  0999 V2000
    9.3083   -0.1494    2.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2176   -1.0512    2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4276   -0.2850    1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6922    0.9052    0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145   -0.9661    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330   -2.3609    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6368   -0.2717   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049   -0.7040   -1.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3297   -2.1449   -1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573    0.0652   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -0.2956   -1.5313 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2142   -0.0322   -3.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    0.3216   -1.0536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4574   -0.0403    0.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -1.2416    0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933   -1.4751    1.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -2.3437    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -1.8980    0.0771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8722   -0.4904    0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -2.3239   -1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488   -3.0636   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -2.6267   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813   -2.9964   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680   -1.7596    0.6568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7400   -2.3602    1.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -1.6334    1.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437   -2.7764    2.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5437   -0.4793    1.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3889    0.7113    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514    1.6617    1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421    2.9258    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794    3.5559    1.0281 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4932    4.4976   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    4.1539   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    2.7422   -1.4108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7197    2.6213   -2.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482    2.3215   -2.0867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6884    1.2589   -2.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6645    2.4264    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7842    0.3800    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9657   -2.7318   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -2.2845   -2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -0.2138    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    1.1320   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981   -1.3970   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -0.6334   -3.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773   -0.3723   -3.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    1.0321   -3.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -0.0728   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5008   -3.0068   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -1.4269   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0872   -3.1448   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0474   -3.1087    3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6602   -2.5247    3.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4454   -3.6357    2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0014    3.1698   -2.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4057    3.4839    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6912    2.2929    0.6617 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
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 13  1  0
 25 18  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  6 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  8 51  1  6
  9 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  6
 12 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  6
 17 62  1  0
 17 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  6
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  1
 33 83  1  0
 34 84  1  0
 35 85  1  0
 36 86  1  1
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  6
 39 91  1  0
 40 92  1  6
 41 93  1  0
 41 94  1  0
 41 95  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       9.308  -0.149   2.779  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.218  -1.051   2.202  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.428  -0.285   1.221  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.692   0.905   0.987  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.314  -0.966   0.523  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.033  -2.361   0.899  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.637  -0.272  -0.334  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.505  -0.704  -1.153  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.330  -2.145  -1.309  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.257   0.065  -0.741  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.075  -0.296  -1.531  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.214  -0.032  -3.014  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.779   0.322  -1.054  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.457  -0.040   0.256  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.425  -1.242   0.867  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.093  -1.475   1.908  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.412  -2.344   0.326  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.827  -1.898   0.077  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.872  -0.490   0.235  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.236  -2.324  -1.299  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.549  -3.064  -1.305  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.472  -2.627  -0.446  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.881  -2.996  -0.611  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.968  -1.760   0.657  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.740  -2.360   1.038  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.879  -1.633   1.795  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.044  -2.776   2.730  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.544  -0.479   1.964  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.389   0.711   1.116  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.351   1.662   1.661  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.242   2.926   0.839  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.879   3.556   1.028  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.979   4.303   2.229  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.493   4.498  -0.028  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.628   4.154  -0.969  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.602   2.742  -1.411  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.720   2.621  -2.462  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.348   2.321  -2.087  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.688   1.259  -2.960  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.755   1.826  -1.186  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.665   2.426   0.206  0.00  0.00           C+0
HETATM   42  H   UNK     0       9.784   0.380   1.940  0.00  0.00           H+0
HETATM   43  H   UNK     0      10.038  -0.768   3.349  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.839   0.601   3.449  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.556  -1.301   3.058  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.689  -1.970   1.782  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.777  -2.608   1.735  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.066  -2.389   1.450  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.211  -3.128   0.167  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.974   0.792  -0.446  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.798  -0.253  -2.213  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.225  -2.657  -1.761  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.966  -2.732  -0.473  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.506  -2.285  -2.115  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.099  -0.214   0.341  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.544   1.132  -0.759  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.898  -1.397  -1.432  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.425  -0.633  -3.525  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.177  -0.372  -3.435  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.008   1.032  -3.265  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.008  -0.073  -1.729  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.096  -2.731  -0.581  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.472  -3.204   1.025  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.655  -0.334   1.190  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.501  -3.007  -1.786  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.286  -1.427  -1.978  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.727  -3.889  -1.960  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.573  -2.198  -0.278  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.087  -3.145  -1.703  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.054  -3.975  -0.115  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.740  -0.785   0.170  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.047  -3.109   3.127  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.660  -2.525   3.608  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.445  -3.636   2.180  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.242  -0.496   2.822  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.367   1.277   1.206  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.296   0.511   0.042  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.693   1.925   2.702  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.357   1.238   1.773  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.504   2.698  -0.192  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.042   3.610   1.240  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.106   2.791   1.247  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.845   4.785   2.236  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.904   5.511  -0.073  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.943   4.851  -1.425  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.851   2.031  -0.630  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.365   3.525  -2.475  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.327   1.702  -2.298  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.306   2.544  -3.488  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.001   3.170  -2.741  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.535   0.838  -2.705  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.702   2.212  -1.638  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.406   3.484   0.216  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.023   1.779   0.856  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.691   2.293   0.662  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   45   46                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5   47   48   49                                             
CONECT    7    5    8   50                                                  
CONECT    8    7    9   10   51                                             
CONECT    9    8   52   53   54                                             
CONECT   10    8   11   55   56                                             
CONECT   11   10   12   13   57                                             
CONECT   12   11   58   59   60                                             
CONECT   13   11   14   40   61                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   62   63                                             
CONECT   18   17   19   20   25                                             
CONECT   19   18   64                                                       
CONECT   20   18   21   65   66                                             
CONECT   21   20   22   67                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   68   69   70                                             
CONECT   24   22   25   26   71                                             
CONECT   25   24   18                                                       
CONECT   26   24   27   28                                                  
CONECT   27   26   72   73   74                                             
CONECT   28   26   29   75                                                  
CONECT   29   28   30   76   77                                             
CONECT   30   29   31   78   79                                             
CONECT   31   30   32   80   81                                             
CONECT   32   31   33   34   82                                             
CONECT   33   32   83                                                       
CONECT   34   32   35   84                                                  
CONECT   35   34   36   85                                                  
CONECT   36   35   37   38   86                                             
CONECT   37   36   87   88   89                                             
CONECT   38   36   39   40   90                                             
CONECT   39   38   91                                                       
CONECT   40   38   41   13   92                                             
CONECT   41   40   93   94   95                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  192    0
END

RDKit          3D

95 96  0  0  0  0  0  0  0  0999 V2000
    9.3083   -0.1494    2.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2176   -1.0512    2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4276   -0.2850    1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6922    0.9052    0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145   -0.9661    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330   -2.3609    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6368   -0.2717   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049   -0.7040   -1.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3297   -2.1449   -1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573    0.0652   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -0.2956   -1.5313 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2142   -0.0322   -3.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    0.3216   -1.0536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4574   -0.0403    0.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -1.2416    0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933   -1.4751    1.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -2.3437    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -1.8980    0.0771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8722   -0.4904    0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -2.3239   -1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488   -3.0636   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -2.6267   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813   -2.9964   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680   -1.7596    0.6568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7400   -2.3602    1.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -1.6334    1.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437   -2.7764    2.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5437   -0.4793    1.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3889    0.7113    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514    1.6617    1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421    2.9258    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794    3.5559    1.0281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9788    4.3031    2.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932    4.4976   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    4.1539   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    2.7422   -1.4108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7197    2.6213   -2.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482    2.3215   -2.0867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6884    1.2589   -2.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545    1.8258   -1.1864 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6645    2.4264    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7842    0.3800    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0381   -0.7677    3.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8393    0.6009    3.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5555   -1.3006    3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6886   -1.9697    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772   -2.6083    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663   -2.3893    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2113   -3.1284    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    0.7921   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984   -0.2533   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -2.6569   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657   -2.7318   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -2.2845   -2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -0.2138    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    1.1320   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981   -1.3970   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -0.6334   -3.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773   -0.3723   -3.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    1.0321   -3.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -0.0728   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -2.7309   -0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -3.2041    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547   -0.3340    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008   -3.0068   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -1.4269   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267   -3.8891   -1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5730   -2.1981   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0872   -3.1448   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0539   -3.9752   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401   -0.7846    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474   -3.1087    3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6602   -2.5247    3.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4454   -3.6357    2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2422   -0.4964    2.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3671    1.2769    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2963    0.5111    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931    1.9249    2.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    1.2379    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5038    2.6977   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0421    3.6104    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064    2.7913    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453    4.7854    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    5.5106   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427    4.8508   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    2.0312   -0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    3.5248   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266    1.7024   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062    2.5440   -3.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    3.1698   -2.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352    0.8380   -2.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    2.2118   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057    3.4839    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    1.7788    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912    2.2929    0.6617 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
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₄O₇

Average Mass

574.7990 Da

Monoisotopic Mass

574.38695 Da

IUPAC Name

(1R,5R,6R,7S,8R,9Z,11S,15Z,17R)-5-[(2S,4S,5E)-4,6-dimethyl-7-oxonon-5-en-2-yl]-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one

Traditional Name

(1R,5R,6R,7S,8R,9Z,11S,15Z,17R)-5-[(2S,4S,5E)-4,6-dimethyl-7-oxonon-5-en-2-yl]-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])\C([H])=C([H])/[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[C@]2(O[H])O[C@@]([H])(C(=C([H])C2([H])[H])C([H])([H])[H])\C(=C([H])/C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C(\[H])=C(\C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H54O7/c1-9-29(36)25(6)18-21(2)19-26(7)33-27(8)31(38)22(3)14-15-28(35)13-11-10-12-23(4)32-24(5)16-17-34(39,41-32)20-30(37)40-33/h12,14-16,18,21-22,26-28,31-33,35,38-39H,9-11,13,17,19-20H2,1-8H3/b15-14-,23-12-,25-18+/t21-,22-,26+,27-,28+,31+,32-,33-,34-/m1/s1

InChI Key

JNPVEFIKDSAQPB-ICYFJBJZSA-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

Not Available

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	4.55	ALOGPS
logP	6.28	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	165.87 m³·mol⁻¹	ChemAxon
Polarizability	66.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,5r,6r,7s,8r,9z,11s,15e,17r)-5-[(2s,4s,5e)-4,6-dimethyl-7-oxonon-5-en-2-yl]-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one (NP0256959)

MOL for NP0256959 ((1r,5r,6r,7s,8r,9z,11s,15e,17r)-5-[(2s,4s,5e)-4,6-dimethyl-7-oxonon-5-en-2-yl]-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one)

3D MOL for NP0256959 ((1r,5r,6r,7s,8r,9z,11s,15e,17r)-5-[(2s,4s,5e)-4,6-dimethyl-7-oxonon-5-en-2-yl]-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one)

3D SDF for NP0256959 ((1r,5r,6r,7s,8r,9z,11s,15e,17r)-5-[(2s,4s,5e)-4,6-dimethyl-7-oxonon-5-en-2-yl]-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one)

3D-SDF for NP0256959 ((1r,5r,6r,7s,8r,9z,11s,15e,17r)-5-[(2s,4s,5e)-4,6-dimethyl-7-oxonon-5-en-2-yl]-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one)

PDB for NP0256959 ((1r,5r,6r,7s,8r,9z,11s,15e,17r)-5-[(2s,4s,5e)-4,6-dimethyl-7-oxonon-5-en-2-yl]-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one)

3D PDB for NP0256959 ((1r,5r,6r,7s,8r,9z,11s,15e,17r)-5-[(2s,4s,5e)-4,6-dimethyl-7-oxonon-5-en-2-yl]-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one)

SMILES for NP0256959 ((1r,5r,6r,7s,8r,9z,11s,15e,17r)-5-[(2s,4s,5e)-4,6-dimethyl-7-oxonon-5-en-2-yl]-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one)

INCHI for NP0256959 ((1r,5r,6r,7s,8r,9z,11s,15e,17r)-5-[(2s,4s,5e)-4,6-dimethyl-7-oxonon-5-en-2-yl]-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one)

Structure for NP0256959 ((1r,5r,6r,7s,8r,9z,11s,15e,17r)-5-[(2s,4s,5e)-4,6-dimethyl-7-oxonon-5-en-2-yl]-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one)

3D Structure for NP0256959 ((1r,5r,6r,7s,8r,9z,11s,15e,17r)-5-[(2s,4s,5e)-4,6-dimethyl-7-oxonon-5-en-2-yl]-1,7,11-trihydroxy-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one)