NP-MRD: Showing NP-Card for 1R,2R,4aS,8aS,3'E,5'S,1''S)-(+)-1-[6'-(2'',2''-dimethyl-6''-methylenecycl+ (NP0032649)

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Record Information

Version

2.0

Created at

2021-06-19 23:23:50 UTC

Updated at

2021-06-30 00:01:58 UTC

NP-MRD ID

NP0032649

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1R,2R,4aS,8aS,3'E,5'S,1''S)-(+)-1-[6'-(2'',2''-dimethyl-6''-methylenecycl+

Provided By

JEOL Database JEOL Logo

Description

1R,2R,4aS,8aS,3'E,5'S,1''S)-(+)-1-[6'-(2'',2''-dimethyl-6''-methylenecycl+ is found in Physeter macrocephalus. 1R,2R,4aS,8aS,3'E,5'S,1''S)-(+)-1-[6'-(2'',2''-dimethyl-6''-methylenecycl+ was first documented in 2007 (Shen, Y. -C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101233D          

 96 99  0  0  0  0            999 V2000
    4.1836    0.9463    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    1.4224    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    0.6634    2.0067 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5544    1.5160    3.1887 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0488    2.8941    2.7545 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0437    3.6618    1.8441 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3767    4.9797    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    4.0579    2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    2.7756    0.6169 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3601    2.6038   -0.4545 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8034    1.8030   -1.6983 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8240    2.5613   -2.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    1.8469   -2.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    0.6318   -2.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851    2.7630   -3.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8876    2.1971   -4.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.0137   -4.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771    4.3992   -4.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5834    4.9710   -4.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    4.1573   -3.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476    1.5746   -2.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    2.8075   -3.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    0.3140   -2.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -0.1261   -3.9051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1611   -0.3770   -3.1841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1321   -1.6194   -2.2177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5966   -1.2795   -0.7281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2013   -2.4664    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375   -0.0403   -0.1618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3942    0.4792    1.1644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8835    0.7823    1.0642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7453   -0.4123    0.5826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8913   -1.4489    1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1678    0.1464    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410   -0.9902   -0.7493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9310   -2.1803   -1.3426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4599   -2.5489   -2.7508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9481   -2.7991   -2.8658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5888   -4.1990   -2.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -2.8610   -4.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    1.4988    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5261   -0.0153    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -0.2596    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3571    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    1.6318    3.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    0.9922    3.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942    2.7641    2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.4866    3.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    5.6464    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978    4.8082    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    5.5145    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891    4.6529    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    3.1912    3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264    4.6625    3.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067    3.2954    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716    2.1377   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    3.6046   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    0.8371   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0157    1.1164   -4.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824    2.5678   -5.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4113    5.0345   -5.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    6.0519   -4.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    4.6247   -3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402    3.4392   -3.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    2.5864   -3.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835    3.3907   -2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -0.5094   -2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -1.0373   -4.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833    0.6099   -4.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -0.5074   -3.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    0.5430   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -1.9514   -2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -2.1614    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723   -3.2327    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   -2.9419   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    0.8065   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -0.2812   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626    1.4003    1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017   -0.2198    1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115    1.6238    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    1.1389    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4927   -2.3079    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3978   -1.0062    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -1.8230    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8882   -0.6499    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5454    0.6926    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715    0.8409   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2744   -0.1740   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947   -1.9313   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8735   -3.0593   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7561   -1.7476   -3.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130   -3.4302   -3.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -4.9678   -3.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -4.4396   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -4.3230   -2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -3.0766   -4.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0  0  0  0
 26 38  1  0  0  0  0
 32 35  1  0  0  0  0
 27 29  1  0  0  0  0
 27 35  1  0  0  0  0
  6  5  1  0  0  0  0
  9  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  1  2  3  0  0  0
 30 31  1  0  0  0  0
 32 33  1  1  0  0  0
 26 25  1  0  0  0  0
 27 28  1  1  0  0  0
 38 39  1  0  0  0  0
  6  7  1  6  0  0  0
 23 24  1  0  0  0  0
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 24 25  1  0  0  0  0
 38 40  1  6  0  0  0
 30 29  1  0  0  0  0
  6  8  1  0  0  0  0
 23 21  2  0  0  0  0
 11 12  1  0  0  0  0
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 12 13  1  0  0  0  0
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M  END

     RDKit          3D

 96 99  0  0  0  0  0  0  0  0999 V2000
    4.1836    0.9463    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    1.4224    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    0.6634    2.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    1.5160    3.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    2.8941    2.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    3.6618    1.8441 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3767    4.9797    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    4.0579    2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    2.7756    0.6169 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3601    2.6038   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034    1.8030   -1.6983 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8240    2.5613   -2.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    1.8469   -2.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    0.6318   -2.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851    2.7630   -3.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8876    2.1971   -4.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.0137   -4.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771    4.3992   -4.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5834    4.9710   -4.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    4.1573   -3.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476    1.5746   -2.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    2.8075   -3.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    0.3140   -2.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -0.1261   -3.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -0.3770   -3.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -1.6194   -2.2177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5966   -1.2795   -0.7281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2013   -2.4664    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3942    0.4792    1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835    0.7823    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453   -0.4123    0.5826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8913   -1.4489    1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1678    0.1464    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410   -0.9902   -0.7493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9310   -2.1803   -1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599   -2.5489   -2.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -2.7991   -2.8658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5888   -4.1990   -2.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -2.8610   -4.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    1.4988    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5261   -0.0153    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -0.2596    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3571    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    1.6318    3.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    0.9922    3.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942    2.7641    2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101233D          

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  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 40 96  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
 39 93  1  0  0  0  0
 39 94  1  0  0  0  0
 39 95  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032649

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H56O3/c1-26-16-13-21-34(3,4)29(26)25-30(40-33(38)28-17-10-9-11-18-28)27(2)15-12-19-32-36(7)23-14-22-35(5,6)31(36)20-24-37(32,8)39/h9-11,15,17-18,29-32,39H,1,12-14,16,19-25H2,2-8H3/b27-15+/t29-,30+,31+,32+,36+,37-/m1/s1

> <INCHI_KEY>
PUPSZAFUUHIATB-CTRFLWRWSA-N

> <FORMULA>
C37H56O3

> <MOLECULAR_WEIGHT>
548.852

> <EXACT_MASS>
548.422945663

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
66.08919389308492

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3E)-6-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]-1-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylhex-3-en-2-yl benzoate

> <ALOGPS_LOGP>
8.85

> <JCHEM_LOGP>
9.754153656

> <ALOGPS_LOGS>
-6.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.43544611996003

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
167.22340000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3E)-6-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl]-1-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylhex-3-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96 99  0  0  0  0  0  0  0  0999 V2000
    4.1836    0.9463    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    1.4224    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    0.6634    2.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    1.5160    3.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    2.8941    2.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    3.6618    1.8441 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3767    4.9797    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    4.0579    2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    2.7756    0.6169 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3601    2.6038   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034    1.8030   -1.6983 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8240    2.5613   -2.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    1.8469   -2.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    0.6318   -2.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851    2.7630   -3.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8876    2.1971   -4.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.0137   -4.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771    4.3992   -4.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5834    4.9710   -4.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    4.1573   -3.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476    1.5746   -2.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    2.8075   -3.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    0.3140   -2.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -0.1261   -3.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -0.3770   -3.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -1.6194   -2.2177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5966   -1.2795   -0.7281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2013   -2.4664    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375   -0.0403   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    0.4792    1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835    0.7823    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453   -0.4123    0.5826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8913   -1.4489    1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1678    0.1464    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410   -0.9902   -0.7493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9310   -2.1803   -1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599   -2.5489   -2.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -2.7991   -2.8658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5888   -4.1990   -2.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -2.8610   -4.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    1.4988    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5261   -0.0153    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -0.2596    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3571    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    1.6318    3.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    0.9922    3.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942    2.7641    2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.4866    3.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    5.6464    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978    4.8082    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    5.5145    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891    4.6529    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    3.1912    3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264    4.6625    3.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067    3.2954    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716    2.1377   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    3.6046   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    0.8371   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0157    1.1164   -4.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824    2.5678   -5.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4113    5.0345   -5.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    6.0519   -4.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    4.6247   -3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402    3.4392   -3.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    2.5864   -3.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835    3.3907   -2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -0.5094   -2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -1.0373   -4.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833    0.6099   -4.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -0.5074   -3.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    0.5430   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -1.9514   -2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -2.1614    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723   -3.2327    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   -2.9419   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    0.8065   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -0.2812   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626    1.4003    1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017   -0.2198    1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115    1.6238    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    1.1389    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4927   -2.3079    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3978   -1.0062    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -1.8230    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8882   -0.6499    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5454    0.6926    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715    0.8409   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2744   -0.1740   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947   -1.9313   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8735   -3.0593   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7561   -1.7476   -3.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130   -3.4302   -3.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -4.9678   -3.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -4.4396   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -4.3230   -2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -3.0766   -4.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 26 38  1  0
 32 35  1  0
 27 29  1  0
 27 35  1  0
  6  5  1  0
  9  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  1  2  3
 30 31  1  0
 32 33  1  1
 26 25  1  0
 27 28  1  1
 38 39  1  0
  6  7  1  6
 23 24  1  0
 32 34  1  0
 24 25  1  0
 38 40  1  6
 30 29  1  0
  6  8  1  0
 23 21  2  0
 11 12  1  0
 31 32  1  0
 12 13  1  0
 21 11  1  0
 13 15  1  0
 27 26  1  0
 11 10  1  0
 15 16  2  0
  9 10  1  0
 16 17  1  0
 35 36  1  0
 17 18  2  0
 21 22  1  0
 18 19  1  0
  6  9  1  0
 19 20  2  0
 20 15  1  0
 36 37  1  0
 13 14  2  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 29 76  1  0
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 35 88  1  6
 36 89  1  0
 36 90  1  0
 37 91  1  0
 37 92  1  0
 26 72  1  1
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 11 58  1  1
 10 56  1  0
 10 57  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
  9 55  1  6
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  1 41  1  0
  1 42  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
 34 85  1  0
 34 86  1  0
 34 87  1  0
 40 96  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
 39 93  1  0
 39 94  1  0
 39 95  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  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       4.184   0.946   0.823  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.964   1.422   1.121  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.007   0.663   2.007  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.554   1.516   3.189  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.049   2.894   2.755  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.044   3.662   1.844  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.377   4.980   1.397  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.300   4.058   2.661  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.473   2.776   0.617  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.360   2.604  -0.455  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.803   1.803  -1.698  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.824   2.561  -2.373  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.812   1.847  -2.963  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.929   0.632  -2.969  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.785   2.763  -3.619  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.888   2.197  -4.274  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.830   3.014  -4.902  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.677   4.399  -4.880  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.583   4.971  -4.231  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.638   4.157  -3.601  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.648   1.575  -2.674  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.003   2.808  -3.245  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.269   0.314  -2.975  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.828  -0.126  -3.905  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.161  -0.377  -3.184  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.132  -1.619  -2.218  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.597  -1.280  -0.728  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.201  -2.466   0.196  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.837  -0.040  -0.162  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.394   0.479   1.164  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.884   0.782   1.064  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.745  -0.412   0.583  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.891  -1.449   1.713  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.168   0.146   0.316  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.141  -0.990  -0.749  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.931  -2.180  -1.343  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.460  -2.549  -2.751  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.948  -2.799  -2.866  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.589  -4.199  -2.346  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.642  -2.861  -4.272  0.00  0.00           O+0
HETATM   41  H   UNK     0       4.872   1.499   0.191  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.526  -0.015   1.193  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.462  -0.260   2.386  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.136   0.357   1.417  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.382   1.632   3.898  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.758   0.992   3.730  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.094   2.764   2.230  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.823   3.487   3.650  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.210   5.646   2.251  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.398   4.808   0.937  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.005   5.515   0.676  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.989   4.653   2.051  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.857   3.191   3.029  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.026   4.662   3.534  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.307   3.295   0.123  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.472   2.138  -0.014  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.067   3.605  -0.790  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.199   0.837  -1.364  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.016   1.116  -4.298  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.682   2.568  -5.409  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.411   5.035  -5.370  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.466   6.052  -4.215  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.793   4.625  -3.102  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.740   3.439  -3.741  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.778   2.586  -3.982  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.484   3.391  -2.453  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.816  -0.509  -2.513  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.501  -1.037  -4.420  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.983   0.610  -4.701  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.926  -0.507  -3.958  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.469   0.543  -2.683  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.087  -1.951  -2.163  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.994  -2.161   1.224  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.972  -3.233   0.269  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.275  -2.942  -0.145  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.874   0.807  -0.850  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.775  -0.281  -0.038  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.863   1.400   1.432  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.202  -0.220   1.983  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.011   1.624   0.369  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.240   1.139   2.039  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.493  -2.308   1.399  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.398  -1.006   2.579  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.935  -1.823   2.078  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.888  -0.650   0.104  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.545   0.693   1.189  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.172   0.841  -0.532  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.274  -0.174  -1.476  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.995  -1.931  -1.415  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.874  -3.059  -0.694  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.756  -1.748  -3.441  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.013  -3.430  -3.101  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.936  -4.968  -3.049  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.032  -4.440  -1.381  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.502  -4.323  -2.278  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.697  -3.077  -4.361  0.00  0.00           H+0
CONECT    1    2   41   42                                                  
CONECT    2    9    3    1                                                  
CONECT    3    2    4   43   44                                             
CONECT    4    3    5   45   46                                             
CONECT    5    6    4   47   48                                             
CONECT    6    5    7    8    9                                             
CONECT    7    6   49   50   51                                             
CONECT    8    6   52   53   54                                             
CONECT    9    2   10    6   55                                             
CONECT   10   11    9   56   57                                             
CONECT   11   12   21   10   58                                             
CONECT   12   11   13                                                       
CONECT   13   12   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17   59                                                  
CONECT   17   16   18   60                                                  
CONECT   18   17   19   61                                                  
CONECT   19   18   20   62                                                  
CONECT   20   19   15   63                                                  
CONECT   21   23   11   22                                                  
CONECT   22   21   64   65   66                                             
CONECT   23   24   21   67                                                  
CONECT   24   23   25   68   69                                             
CONECT   25   26   24   70   71                                             
CONECT   26   38   25   27   72                                             
CONECT   27   29   35   28   26                                             
CONECT   28   27   73   74   75                                             
CONECT   29   27   30   76   77                                             
CONECT   30   31   29   78   79                                             
CONECT   31   30   32   80   81                                             
CONECT   32   35   33   34   31                                             
CONECT   33   32   82   83   84                                             
CONECT   34   32   85   86   87                                             
CONECT   35   32   27   36   88                                             
CONECT   36   35   37   89   90                                             
CONECT   37   38   36   91   92                                             
CONECT   38   37   26   39   40                                             
CONECT   39   38   93   94   95                                             
CONECT   40   38   96                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   37                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  198    0
END

RDKit          3D

96 99  0  0  0  0  0  0  0  0999 V2000
    4.1836    0.9463    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    1.4224    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    0.6634    2.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    1.5160    3.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    2.8941    2.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    3.6618    1.8441 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3767    4.9797    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    4.0579    2.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    2.7756    0.6169 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3601    2.6038   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034    1.8030   -1.6983 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8240    2.5613   -2.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    1.8469   -2.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    0.6318   -2.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851    2.7630   -3.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8876    2.1971   -4.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.0137   -4.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771    4.3992   -4.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5834    4.9710   -4.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    4.1573   -3.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476    1.5746   -2.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    2.8075   -3.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    0.3140   -2.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -0.1261   -3.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -0.3770   -3.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -1.6194   -2.2177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5966   -1.2795   -0.7281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2013   -2.4664    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375   -0.0403   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    0.4792    1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835    0.7823    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453   -0.4123    0.5826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8913   -1.4489    1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1678    0.1464    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410   -0.9902   -0.7493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9310   -2.1803   -1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599   -2.5489   -2.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -2.7991   -2.8658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5888   -4.1990   -2.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -2.8610   -4.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    1.4988    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5261   -0.0153    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -0.2596    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3571    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    1.6318    3.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    0.9922    3.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942    2.7641    2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.4866    3.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    5.6464    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978    4.8082    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    5.5145    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9891    4.6529    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    3.1912    3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264    4.6625    3.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067    3.2954    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716    2.1377   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    3.6046   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    0.8371   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0157    1.1164   -4.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824    2.5678   -5.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4113    5.0345   -5.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    6.0519   -4.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    4.6247   -3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402    3.4392   -3.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    2.5864   -3.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835    3.3907   -2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -0.5094   -2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -1.0373   -4.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833    0.6099   -4.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -0.5074   -3.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    0.5430   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -1.9514   -2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -2.1614    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723   -3.2327    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   -2.9419   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    0.8065   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -0.2812   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626    1.4003    1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017   -0.2198    1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115    1.6238    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    1.1389    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4927   -2.3079    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3978   -1.0062    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -1.8230    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8882   -0.6499    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5454    0.6926    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715    0.8409   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2744   -0.1740   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947   -1.9313   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8735   -3.0593   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7561   -1.7476   -3.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130   -3.4302   -3.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -4.9678   -3.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -4.4396   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -4.3230   -2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -3.0766   -4.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 26 38  1  0
 32 35  1  0
 27 29  1  0
 27 35  1  0
  6  5  1  0
  9  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  1  2  3
 30 31  1  0
 32 33  1  1
 26 25  1  0
 27 28  1  1
 38 39  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₆O₃

Average Mass

548.8520 Da

Monoisotopic Mass

548.42295 Da

IUPAC Name

(2S,3E)-6-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]-1-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylhex-3-en-2-yl benzoate

Traditional Name

(2S,3E)-6-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl]-1-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylhex-3-en-2-yl benzoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C37H56O3/c1-26-16-13-21-34(3,4)29(26)25-30(40-33(38)28-17-10-9-11-18-28)27(2)15-12-19-32-36(7)23-14-22-35(5,6)31(36)20-24-37(32,8)39/h9-11,15,17-18,29-32,39H,1,12-14,16,19-25H2,2-8H3/b27-15+/t29-,30+,31+,32+,36+,37-/m1/s1

InChI Key

PUPSZAFUUHIATB-CTRFLWRWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Physeter catodon	JEOL database	Shen, Y. -C., et al, J. Nat. Prod. 70, 147 (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	8.85	ALOGPS
logP	9.75	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Basic)	-0.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	167.22 m³·mol⁻¹	ChemAxon
Polarizability	66.09 Å³	ChemAxon
Number of Rings	4	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

Shen, Y. -C., et al. (2007). Shen, Y. -C., et al, J. Nat. Prod. 70, 147 (2007) . J. Nat. Prod..

Showing NP-Card for 1R,2R,4aS,8aS,3'E,5'S,1''S)-(+)-1-[6'-(2'',2''-dimethyl-6''-methylenecycl+ (NP0032649)

MOL for NP0032649 (1R,2R,4aS,8aS,3'E,5'S,1''S)-(+)-1-[6'-(2'',2''-dimethyl-6''-methylenecycl+)

3D MOL for NP0032649 (1R,2R,4aS,8aS,3'E,5'S,1''S)-(+)-1-[6'-(2'',2''-dimethyl-6''-methylenecycl+)

3D SDF for NP0032649 (1R,2R,4aS,8aS,3'E,5'S,1''S)-(+)-1-[6'-(2'',2''-dimethyl-6''-methylenecycl+)

3D-SDF for NP0032649 (1R,2R,4aS,8aS,3'E,5'S,1''S)-(+)-1-[6'-(2'',2''-dimethyl-6''-methylenecycl+)

PDB for NP0032649 (1R,2R,4aS,8aS,3'E,5'S,1''S)-(+)-1-[6'-(2'',2''-dimethyl-6''-methylenecycl+)

3D PDB for NP0032649 (1R,2R,4aS,8aS,3'E,5'S,1''S)-(+)-1-[6'-(2'',2''-dimethyl-6''-methylenecycl+)

SMILES for NP0032649 (1R,2R,4aS,8aS,3'E,5'S,1''S)-(+)-1-[6'-(2'',2''-dimethyl-6''-methylenecycl+)

INCHI for NP0032649 (1R,2R,4aS,8aS,3'E,5'S,1''S)-(+)-1-[6'-(2'',2''-dimethyl-6''-methylenecycl+)

Structure for NP0032649 (1R,2R,4aS,8aS,3'E,5'S,1''S)-(+)-1-[6'-(2'',2''-dimethyl-6''-methylenecycl+)

3D Structure for NP0032649 (1R,2R,4aS,8aS,3'E,5'S,1''S)-(+)-1-[6'-(2'',2''-dimethyl-6''-methylenecycl+)