NP-MRD: Showing NP-Card for Hypsiziprenol-A8 (NP0001826)

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Record Information

Version

2.0

Created at

2020-10-21 16:45:45 UTC

Updated at

2021-07-15 16:45:22 UTC

NP-MRD ID

NP0001826

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hypsiziprenol-A8

Provided By

NPAtlas

Description

(6E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-1,6,30-triene-3,11,15,19,23,27-hexol belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Hypsiziprenol-A8 is found in Hypsizygus marmoreus. Based on a literature review very few articles have been published on (6E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-1,6,30-triene-3,11,15,19,23,27-hexol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117063D          

122121  0  0  0  0            999 V2000
   13.1547    0.7354    2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4312   -0.4810    2.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5634   -1.6088    1.6511 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9378   -1.6607    0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4390   -2.8266    2.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5118   -1.6202    0.5738 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0959   -1.7120    1.1379 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1936   -1.7197   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1956   -0.8630   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312    0.2356    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4247   -0.9916   -1.5402 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0058   -1.2691   -1.5238 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9273   -0.4659   -0.9726 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6096    0.8753   -1.4563 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6979    1.8778   -1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040    0.7975   -2.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    1.4574   -0.6664 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1890    0.6356   -0.7987 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0099    1.1586   -0.0769 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4589    2.4828   -0.4139 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4065    3.6640   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    2.5171   -1.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304    2.7576    0.3956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8910    1.7819    0.2575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3906    1.6114   -1.1203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6131    0.6572   -1.1977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6791    1.3741   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943    0.6199   -2.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -0.6622   -0.6104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2256   -1.7612   -0.6634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5009   -1.4659    0.0262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4003   -2.7026   -0.0672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6336   -3.0324   -1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -3.7535    0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7647   -2.4290    0.5193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4820   -1.3251   -0.1989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8640   -1.1625    0.4718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6226   -0.0858   -0.2454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9878    1.2612   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7675   -0.4365   -1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0376    0.0263    0.2989 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0198    0.3623    1.7332 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3016    0.5438    2.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5333    0.5270    2.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0345    0.3010    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5678    0.7715    3.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0466    1.6007    2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0215    0.9271    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5500   -0.5915    3.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9929   -0.9337    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0463   -2.6698    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6946   -1.5219    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3207   -3.1338    2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6082   -0.7238   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130   -2.4913   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0469   -2.6979    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373   -0.9467    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3217   -2.5174   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    0.2253    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5445    0.2268    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1150    1.2342    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7409   -0.1534   -2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8953   -1.8822   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8961   -2.3108   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7021   -1.5396   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -1.0967   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -0.4630    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3218    2.9211   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908    1.7513   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9313    2.0783   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    1.6745   -3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    1.6179    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2166    2.4113   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204   -0.3774   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    0.3379   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    1.0566    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    0.4164   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    4.1454   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    3.4421    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110    4.4960    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738    3.4375   -2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    3.7514    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048    2.9197    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001    0.8009    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118    2.1517    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    2.5420   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    1.1671   -1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    2.4444   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904    0.9550    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6095    1.4841   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    1.1736   -2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -0.4660    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261   -1.0075   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233   -2.6633   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781   -2.0217   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231   -1.2799    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0284   -0.6840   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5732   -2.1437   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225   -3.8033   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6506   -3.5018   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4171   -4.4318    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4102   -3.3254    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6375   -2.1113    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7152   -1.5633   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9615   -0.3385   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6387   -0.8138    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4041   -2.1020    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4121    1.4046    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7363    2.0744   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2671    1.3959   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0683    0.4157   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5835    0.7631   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4979   -0.9745    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4110   -0.4171    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4234    1.3046    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1237    0.7430    3.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8178    1.1553    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1895    0.2987    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7338   -0.6796    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3486    0.0952    3.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5001    1.8276    3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5602    0.5138    2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  2 49  1  0  0  0  0
  4 50  1  0  0  0  0
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  5 53  1  0  0  0  0
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
  8 58  1  0  0  0  0
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M  END

     RDKit          3D

122121  0  0  0  0  0  0  0  0999 V2000
   13.1547    0.7354    2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4312   -0.4810    2.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5634   -1.6088    1.6511 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9378   -1.6607    0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4390   -2.8266    2.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5118   -1.6202    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0959   -1.7120    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1936   -1.7197   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1956   -0.8630   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312    0.2356    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4247   -0.9916   -1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0058   -1.2691   -1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9273   -0.4659   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    0.8753   -1.4563 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6979    1.8778   -1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117063D          

122121  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0001826

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H76O6/c1-11-35(5,41)22-13-20-34(4)21-14-24-37(7,43)26-16-28-39(9,45)30-18-32-40(10,46)31-17-29-38(8,44)27-15-25-36(6,42)23-12-19-33(2)3/h11,19-20,41-46H,1,12-18,21-32H2,2-10H3/b34-20+/t35-,36+,37-,38+,39-,40+/m1/s1

> <INCHI_KEY>
AAIHXVINAOBFQY-QXUDOOCXSA-N

> <FORMULA>
C40H76O6

> <MOLECULAR_WEIGHT>
653.042

> <EXACT_MASS>
652.564190167

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
83.06818561525188

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6E,11R,15R,19R,23R,27R)-3,7,11,15,19,23,27,31-octamethyldotriaconta-1,6,30-triene-3,11,15,19,23,27-hexol

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
7.667870734333334

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.302362233146667

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.459388332284323

> <JCHEM_PKA_STRONGEST_BASIC>
-0.16841442890285052

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
197.5677

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6E,11R,15R,19R,23R,27R)-3,7,11,15,19,23,27,31-octamethyldotriaconta-1,6,30-triene-3,11,15,19,23,27-hexol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

122121  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      13.155   0.735   2.108  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.431  -0.481   2.582  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.563  -1.609   1.651  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.938  -1.661   0.976  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.439  -2.827   2.347  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.512  -1.620   0.574  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.096  -1.712   1.138  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.194  -1.720  -0.028  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.196  -0.863  -0.295  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.931   0.236   0.669  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.425  -0.992  -1.540  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.006  -1.269  -1.524  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.927  -0.466  -0.973  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.610   0.875  -1.456  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.698   1.878  -1.294  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.204   0.798  -2.818  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.402   1.457  -0.666  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.189   0.636  -0.799  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.010   1.159  -0.077  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.459   2.483  -0.414  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.406   3.664  -0.166  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.167   2.517  -1.792  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.230   2.758   0.396  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.891   1.782   0.258  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.391   1.611  -1.120  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.613   0.657  -1.198  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.679   1.374  -0.352  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.994   0.620  -2.518  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.230  -0.662  -0.610  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.226  -1.761  -0.663  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.501  -1.466   0.026  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.400  -2.703  -0.067  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.634  -3.032  -1.533  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.766  -3.753   0.540  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.765  -2.429   0.519  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.482  -1.325  -0.199  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.864  -1.163   0.472  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.623  -0.086  -0.245  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.988   1.261  -0.224  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.768  -0.437  -1.621  0.00  0.00           O+0
HETATM   41  C   UNK     0     -11.038   0.026   0.299  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.020   0.362   1.733  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.302   0.544   2.426  0.00  0.00           C+0
HETATM   44  C   UNK     0     -13.533   0.527   2.047  0.00  0.00           C+0
HETATM   45  C   UNK     0     -14.034   0.301   0.692  0.00  0.00           C+0
HETATM   46  C   UNK     0     -14.568   0.772   3.151  0.00  0.00           C+0
HETATM   47  H   UNK     0      13.047   1.601   2.747  0.00  0.00           H+0
HETATM   48  H   UNK     0      13.021   0.927   1.049  0.00  0.00           H+0
HETATM   49  H   UNK     0      13.550  -0.592   3.652  0.00  0.00           H+0
HETATM   50  H   UNK     0      14.993  -0.934   0.139  0.00  0.00           H+0
HETATM   51  H   UNK     0      15.046  -2.670   0.535  0.00  0.00           H+0
HETATM   52  H   UNK     0      15.695  -1.522   1.748  0.00  0.00           H+0
HETATM   53  H   UNK     0      14.321  -3.134   2.683  0.00  0.00           H+0
HETATM   54  H   UNK     0      12.608  -0.724  -0.071  0.00  0.00           H+0
HETATM   55  H   UNK     0      12.613  -2.491  -0.099  0.00  0.00           H+0
HETATM   56  H   UNK     0      11.047  -2.698   1.689  0.00  0.00           H+0
HETATM   57  H   UNK     0      10.937  -0.947   1.870  0.00  0.00           H+0
HETATM   58  H   UNK     0      10.322  -2.517  -0.804  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.861   0.225   0.937  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.544   0.227   1.567  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.115   1.234   0.192  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.741  -0.153  -2.244  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.895  -1.882  -2.124  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.896  -2.311  -1.027  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.702  -1.540  -2.607  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.968  -1.097  -1.217  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.852  -0.463   0.149  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.322   2.921  -1.619  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.591   1.751  -1.917  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.931   2.078  -0.211  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.804   1.675  -3.057  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.714   1.618   0.359  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.217   2.411  -1.252  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.420  -0.377  -0.313  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.964   0.338  -1.856  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.209   1.057   1.030  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.165   0.416  -0.233  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.708   4.145  -1.109  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.199   3.442   0.551  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.811   4.496   0.355  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.874   3.438  -2.024  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.175   3.751   0.036  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.505   2.920   1.462  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.600   0.801   0.730  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.712   2.152   0.917  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.715   2.542  -1.602  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.595   1.167  -1.790  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.359   2.444  -0.175  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.790   0.955   0.651  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.609   1.484  -0.944  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.804   1.174  -2.650  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.044  -0.466   0.508  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.226  -1.008  -0.987  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.723  -2.663  -0.192  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.378  -2.022  -1.748  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.323  -1.280   1.090  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.028  -0.684  -0.513  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.573  -2.144  -2.165  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.923  -3.803  -1.888  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.651  -3.502  -1.656  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.417  -4.432   0.856  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.410  -3.325   0.500  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.638  -2.111   1.576  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.715  -1.563  -1.259  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.962  -0.339  -0.143  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.639  -0.814   1.504  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.404  -2.102   0.453  0.00  0.00           H+0
HETATM  108  H   UNK     0      -8.412   1.405   0.724  0.00  0.00           H+0
HETATM  109  H   UNK     0      -9.736   2.074  -0.327  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.267   1.396  -1.084  0.00  0.00           H+0
HETATM  111  H   UNK     0     -10.068   0.416  -2.071  0.00  0.00           H+0
HETATM  112  H   UNK     0     -11.584   0.763  -0.320  0.00  0.00           H+0
HETATM  113  H   UNK     0     -11.498  -0.975   0.092  0.00  0.00           H+0
HETATM  114  H   UNK     0     -10.411  -0.417   2.273  0.00  0.00           H+0
HETATM  115  H   UNK     0     -10.423   1.305   1.891  0.00  0.00           H+0
HETATM  116  H   UNK     0     -12.124   0.743   3.544  0.00  0.00           H+0
HETATM  117  H   UNK     0     -13.818   1.155   0.015  0.00  0.00           H+0
HETATM  118  H   UNK     0     -15.190   0.299   0.705  0.00  0.00           H+0
HETATM  119  H   UNK     0     -13.734  -0.680   0.289  0.00  0.00           H+0
HETATM  120  H   UNK     0     -14.349   0.095   3.991  0.00  0.00           H+0
HETATM  121  H   UNK     0     -14.500   1.828   3.432  0.00  0.00           H+0
HETATM  122  H   UNK     0     -15.560   0.514   2.768  0.00  0.00           H+0
CONECT    1    2   47   48                                                  
CONECT    2    1    3   49                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   50   51   52                                             
CONECT    5    3   53                                                       
CONECT    6    3    7   54   55                                             
CONECT    7    6    8   56   57                                             
CONECT    8    7    9   58                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   59   60   61                                             
CONECT   11    9   12   62   63                                             
CONECT   12   11   13   64   65                                             
CONECT   13   12   14   66   67                                             
CONECT   14   13   15   16   17                                             
CONECT   15   14   68   69   70                                             
CONECT   16   14   71                                                       
CONECT   17   14   18   72   73                                             
CONECT   18   17   19   74   75                                             
CONECT   19   18   20   76   77                                             
CONECT   20   19   21   22   23                                             
CONECT   21   20   78   79   80                                             
CONECT   22   20   81                                                       
CONECT   23   20   24   82   83                                             
CONECT   24   23   25   84   85                                             
CONECT   25   24   26   86   87                                             
CONECT   26   25   27   28   29                                             
CONECT   27   26   88   89   90                                             
CONECT   28   26   91                                                       
CONECT   29   26   30   92   93                                             
CONECT   30   29   31   94   95                                             
CONECT   31   30   32   96   97                                             
CONECT   32   31   33   34   35                                             
CONECT   33   32   98   99  100                                             
CONECT   34   32  101                                                       
CONECT   35   32   36  102  103                                             
CONECT   36   35   37  104  105                                             
CONECT   37   36   38  106  107                                             
CONECT   38   37   39   40   41                                             
CONECT   39   38  108  109  110                                             
CONECT   40   38  111                                                       
CONECT   41   38   42  112  113                                             
CONECT   42   41   43  114  115                                             
CONECT   43   42   44  116                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44  117  118  119                                             
CONECT   46   44  120  121  122                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   19                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   25                                                            
CONECT   88   27                                                            
CONECT   89   27                                                            
CONECT   90   27                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   31                                                            
CONECT   98   33                                                            
CONECT   99   33                                                            
CONECT  100   33                                                            
CONECT  101   34                                                            
CONECT  102   35                                                            
CONECT  103   35                                                            
CONECT  104   36                                                            
CONECT  105   36                                                            
CONECT  106   37                                                            
CONECT  107   37                                                            
CONECT  108   39                                                            
CONECT  109   39                                                            
CONECT  110   39                                                            
CONECT  111   40                                                            
CONECT  112   41                                                            
CONECT  113   41                                                            
CONECT  114   42                                                            
CONECT  115   42                                                            
CONECT  116   43                                                            
CONECT  117   45                                                            
CONECT  118   45                                                            
CONECT  119   45                                                            
CONECT  120   46                                                            
CONECT  121   46                                                            
CONECT  122   46                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  242    0
END

RDKit          3D

122121  0  0  0  0  0  0  0  0999 V2000
   13.1547    0.7354    2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4312   -0.4810    2.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5634   -1.6088    1.6511 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9378   -1.6607    0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4390   -2.8266    2.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5118   -1.6202    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0959   -1.7120    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1936   -1.7197   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1956   -0.8630   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312    0.2356    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4247   -0.9916   -1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0058   -1.2691   -1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9273   -0.4659   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    0.8753   -1.4563 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6979    1.8778   -1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040    0.7975   -2.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    1.4574   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890    0.6356   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099    1.1586   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    2.4828   -0.4139 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4065    3.6640   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    2.5171   -1.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304    2.7576    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910    1.7819    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906    1.6114   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131    0.6572   -1.1977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6791    1.3741   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943    0.6199   -2.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -0.6622   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   -1.7612   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5009   -1.4659    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4003   -2.7026   -0.0672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6336   -3.0324   -1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -3.7535    0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7647   -2.4290    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4820   -1.3251   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8640   -1.1625    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6226   -0.0858   -0.2454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9878    1.2612   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7675   -0.4365   -1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0376    0.0263    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0198    0.3623    1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3016    0.5438    2.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5333    0.5270    2.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0345    0.3010    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5678    0.7715    3.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0466    1.6007    2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0215    0.9271    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5500   -0.5915    3.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9929   -0.9337    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0463   -2.6698    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6946   -1.5219    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3207   -3.1338    2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6082   -0.7238   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130   -2.4913   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0469   -2.6979    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373   -0.9467    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3217   -2.5174   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    0.2253    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5445    0.2268    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1150    1.2342    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7409   -0.1534   -2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8953   -1.8822   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8961   -2.3108   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7021   -1.5396   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -1.0967   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -0.4630    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3218    2.9211   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908    1.7513   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9313    2.0783   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    1.6745   -3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    1.6179    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2166    2.4113   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204   -0.3774   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    0.3379   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    1.0566    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    0.4164   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    4.1454   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    3.4421    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110    4.4960    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738    3.4375   -2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    3.7514    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048    2.9197    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001    0.8009    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118    2.1517    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    2.5420   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    1.1671   -1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    2.4444   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904    0.9550    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6095    1.4841   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    1.1736   -2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -0.4660    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261   -1.0075   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233   -2.6633   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781   -2.0217   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231   -1.2799    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0284   -0.6840   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5732   -2.1437   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225   -3.8033   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6506   -3.5018   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4171   -4.4318    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4102   -3.3254    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6375   -2.1113    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7152   -1.5633   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9615   -0.3385   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6387   -0.8138    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4041   -2.1020    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4121    1.4046    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7363    2.0744   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2671    1.3959   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0683    0.4157   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5835    0.7631   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4979   -0.9745    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4110   -0.4171    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4234    1.3046    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1237    0.7430    3.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8178    1.1553    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1895    0.2987    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7338   -0.6796    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3486    0.0952    3.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5001    1.8276    3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5602    0.5138    2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  1
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
 14 17  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₀H₇₆O₆

Average Mass

653.0420 Da

Monoisotopic Mass

652.56419 Da

IUPAC Name

(3S,6E,11R,15R,19R,23R,27R)-3,7,11,15,19,23,27,31-octamethyldotriaconta-1,6,30-triene-3,11,15,19,23,27-hexol

Traditional Name

(3S,6E,11R,15R,19R,23R,27R)-3,7,11,15,19,23,27,31-octamethyldotriaconta-1,6,30-triene-3,11,15,19,23,27-hexol

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC\C(C)=C\CCC(C)(O)C=C

InChI Identifier

InChI=1S/C40H76O6/c1-11-35(5,41)22-13-20-34(4)21-14-24-37(7,43)26-16-28-39(9,45)30-18-32-40(10,46)31-17-29-38(8,44)27-15-25-36(6,42)23-12-19-33(2)3/h11,19-20,41-46H,1,12-18,21-32H2,2-10H3/b34-20+

InChI Key

AAIHXVINAOBFQY-QXUDOOCXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hypsizygus marmoreus	NPAtlas	10563937

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Tertiary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.56	ALOGPS
logP	7.67	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	18.46	ChemAxon
pKa (Strongest Basic)	-0.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	121.38 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	197.57 m³·mol⁻¹	ChemAxon
Polarizability	83.07 Å³	ChemAxon
Number of Rings	0	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

NPAtlas ID

NPA006335

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9867859

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11693132

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Hypsiziprenol-A8 (NP0001826)

MOL for NP0001826 (Hypsiziprenol-A8)

3D MOL for NP0001826 (Hypsiziprenol-A8)

3D SDF for NP0001826 (Hypsiziprenol-A8)

3D-SDF for NP0001826 (Hypsiziprenol-A8)

PDB for NP0001826 (Hypsiziprenol-A8)

3D PDB for NP0001826 (Hypsiziprenol-A8)

SMILES for NP0001826 (Hypsiziprenol-A8)

INCHI for NP0001826 (Hypsiziprenol-A8)

Structure for NP0001826 (Hypsiziprenol-A8)

3D Structure for NP0001826 (Hypsiziprenol-A8)