NP-MRD: Showing NP-Card for achilleol B acetate (NP0040410)

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Record Information

Version

2.0

Created at

2021-06-20 22:34:59 UTC

Updated at

2021-06-30 00:14:18 UTC

NP-MRD ID

NP0040410

Secondary Accession Numbers

None

Natural Product Identification

Common Name

achilleol B acetate

Provided By

JEOL Database JEOL Logo

Description

achilleol B acetate is found in Oryza sativa L. achilleol B acetate was first documented in 2011 (Ito, R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100353D          

 86 88  0  0  0  0            999 V2000
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    0.9931    2.1085   -3.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4873   -0.8061   -4.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017   -1.5633   -4.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 86 88  0  0  0  0  0  0  0  0999 V2000
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   -1.0252   -2.8749    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -4.0907    3.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769   -3.5127    4.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246   -2.7819    5.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -2.4581    4.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -1.1272    6.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -1.2281    4.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255    0.3386    5.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228   -0.5666    7.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    0.9247    6.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469   -0.8628    6.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    0.7398    6.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087   -0.3553    4.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940    1.0976    3.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998    1.2428    5.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    2.6427    3.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    2.3249    4.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054    2.7887    5.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756    0.3930    2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948   -1.0792    3.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    0.6932    3.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  6  7  1  0
  5  6  1  0
  7  8  1  0
  5 10  1  0
  7  9  2  0
 21 22  2  0
 14 15  1  0
 10 13  1  0
 15 16  1  0
 21 34  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 34 26  1  0
 13  2  1  0
 16 18  2  0
  2  3  1  0
 18 19  1  0
 19 20  1  0
 34 33  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 33  1  0
 13 14  1  0
 10 12  1  6
 20 21  1  0
 30 31  1  6
  4  5  1  0
 30 32  1  0
 16 17  1  0
 26 27  1  6
 10 11  1  0
 34 86  1  6
  2  1  2  3
 22 23  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
 13 51  1  1
  3 37  1  0
  3 38  1  0
 14 52  1  0
 14 53  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
 15 54  1  0
 15 55  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
  1 35  1  0
  1 36  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 33 84  1  0
 33 85  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
M  END


  Mrv1652306212100353D          

 86 88  0  0  0  0            999 V2000
    0.5521    3.3550   -3.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    2.1085   -3.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367    1.8927   -2.5136 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2510    1.1270   -3.4595 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6097   -0.1845   -3.9329 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4873   -0.8061   -4.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017   -1.5633   -4.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078   -2.1360   -5.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352   -1.7566   -3.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    0.0106   -4.5697 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6071   -1.3995   -4.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804    0.7378   -5.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857    0.8027   -3.5454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1973    0.9492   -3.9876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1673    1.4032   -2.8782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2056    0.4905   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675   -0.8433   -1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645    0.9020   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    0.1545    0.8025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1851   -0.4251    1.0184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0741   -1.1620    2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530   -2.4791    2.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -3.3898    1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673   -3.1821    3.8327 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3042   -2.3487    4.9811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0899   -0.8573    4.8998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6257   -0.7154    5.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486   -0.0677    6.0698 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0610    0.1105    5.9590 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5005    0.7225    4.6167 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0385    0.6742    4.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.1989    4.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061   -0.0956    3.4509 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3711   -0.2903    3.5239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3850    3.5625   -3.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    4.2248   -3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    1.3323   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    2.8421   -2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177    1.7488   -4.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    0.9166   -2.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -0.8510   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -2.7698   -6.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7462   -1.3277   -6.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1170   -2.7481   -5.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -1.3584   -5.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -2.0128   -5.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -1.9306   -3.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    0.8481   -6.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    0.1778   -6.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    1.7379   -5.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    0.1923   -2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -0.0056   -4.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770    1.6490   -4.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    1.4587   -3.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339    2.4288   -2.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -1.4174   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044   -1.4632   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984   -0.7001   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    1.8881   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3430   -0.6353    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334    0.8568    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886   -1.0840    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538    0.3848    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -3.8871    1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -4.1591    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -2.8749    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -4.0907    3.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769   -3.5127    4.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246   -2.7819    5.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -2.4581    4.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -1.1272    6.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -1.2281    4.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255    0.3386    5.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228   -0.5666    7.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    0.9247    6.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469   -0.8628    6.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    0.7398    6.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087   -0.3553    4.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940    1.0976    3.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998    1.2428    5.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    2.6427    3.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    2.3249    4.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054    2.7887    5.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756    0.3930    2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948   -1.0792    3.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    0.6932    3.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  5 10  1  0  0  0  0
  7  9  2  0  0  0  0
 21 22  2  0  0  0  0
 14 15  1  0  0  0  0
 10 13  1  0  0  0  0
 15 16  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 34 26  1  0  0  0  0
 13  2  1  0  0  0  0
 16 18  2  0  0  0  0
  2  3  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 34 33  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  0  0  0  0
 13 14  1  0  0  0  0
 10 12  1  6  0  0  0
 20 21  1  0  0  0  0
 30 31  1  6  0  0  0
  4  5  1  0  0  0  0
 30 32  1  0  0  0  0
 16 17  1  0  0  0  0
 26 27  1  6  0  0  0
 10 11  1  0  0  0  0
 34 86  1  6  0  0  0
  2  1  2  3  0  0  0
 22 23  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  1  0  0  0
 13 51  1  1  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040410

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]12[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O2/c1-22(13-15-27-24(3)14-16-29(31(27,7)8)34-25(4)33)11-10-12-26-23(2)17-18-32(9)20-19-30(5,6)21-28(26)32/h11,27-29H,3,10,12-21H2,1-2,4-9H3/b22-11+/t27-,28+,29+,32+/m1/s1

> <INCHI_KEY>
XARYNLWCOQDAPV-BXZDUIPSSA-N

> <FORMULA>
C32H52O2

> <MOLECULAR_WEIGHT>
468.766

> <EXACT_MASS>
468.396730914

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
57.937761323814996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R)-3-[(3E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylhex-3-en-1-yl]-2,2-dimethyl-4-methylidenecyclohexyl acetate

> <ALOGPS_LOGP>
8.05

> <JCHEM_LOGP>
8.565949136666669

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.003822155469572

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
145.45420000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R)-3-[(3E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-3-methylhex-3-en-1-yl]-2,2-dimethyl-4-methylidenecyclohexyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 86 88  0  0  0  0  0  0  0  0999 V2000
    0.5521    3.3550   -3.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    2.1085   -3.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367    1.8927   -2.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510    1.1270   -3.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097   -0.1845   -3.9329 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4873   -0.8061   -4.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017   -1.5633   -4.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078   -2.1360   -5.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352   -1.7566   -3.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    0.0106   -4.5697 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6071   -1.3995   -4.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804    0.7378   -5.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857    0.8027   -3.5454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1973    0.9492   -3.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    1.4032   -2.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8221   -3.3898    1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0899   -0.8573    4.8998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6257   -0.7154    5.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486   -0.0677    6.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610    0.1105    5.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.7225    4.6167 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0385    0.6742    4.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.1989    4.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061   -0.0956    3.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -0.2903    3.5239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3850    3.5625   -3.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    4.2248   -3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    1.3323   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    2.8421   -2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177    1.7488   -4.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    0.9166   -2.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -0.8510   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -2.7698   -6.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7462   -1.3277   -6.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1170   -2.7481   -5.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -1.3584   -5.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -2.0128   -5.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -1.9306   -3.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    0.8481   -6.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    0.1778   -6.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    1.7379   -5.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    0.1923   -2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -0.0056   -4.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770    1.6490   -4.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    1.4587   -3.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339    2.4288   -2.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -1.4174   -2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044   -1.4632   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984   -0.7001   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    1.8881   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3430   -0.6353    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334    0.8568    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886   -1.0840    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538    0.3848    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -3.8871    1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -4.1591    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -2.8749    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -4.0907    3.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769   -3.5127    4.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246   -2.7819    5.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -2.4581    4.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -1.1272    6.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -1.2281    4.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255    0.3386    5.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228   -0.5666    7.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    0.9247    6.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469   -0.8628    6.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    0.7398    6.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087   -0.3553    4.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940    1.0976    3.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998    1.2428    5.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    2.6427    3.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    2.3249    4.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054    2.7887    5.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756    0.3930    2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948   -1.0792    3.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    0.6932    3.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  6  7  1  0
  5  6  1  0
  7  8  1  0
  5 10  1  0
  7  9  2  0
 21 22  2  0
 14 15  1  0
 10 13  1  0
 15 16  1  0
 21 34  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 34 26  1  0
 13  2  1  0
 16 18  2  0
  2  3  1  0
 18 19  1  0
 19 20  1  0
 34 33  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 33  1  0
 13 14  1  0
 10 12  1  6
 20 21  1  0
 30 31  1  6
  4  5  1  0
 30 32  1  0
 16 17  1  0
 26 27  1  6
 10 11  1  0
 34 86  1  6
  2  1  2  3
 22 23  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
 13 51  1  1
  3 37  1  0
  3 38  1  0
 14 52  1  0
 14 53  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
 15 54  1  0
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 17 57  1  0
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  1 35  1  0
  1 36  1  0
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  8 43  1  0
  8 44  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
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 33 84  1  0
 33 85  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 31 78  1  0
 31 79  1  0
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 32 81  1  0
 32 82  1  0
 32 83  1  0
 27 71  1  0
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 23 64  1  0
 23 65  1  0
 23 66  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.552   3.355  -3.406  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.993   2.108  -3.167  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.337   1.893  -2.514  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.251   1.127  -3.459  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.610  -0.185  -3.933  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.487  -0.806  -4.898  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.502  -1.563  -4.400  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.308  -2.136  -5.525  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.735  -1.757  -3.216  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.188   0.011  -4.570  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.607  -1.399  -4.843  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.280   0.738  -5.931  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.286   0.803  -3.545  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.197   0.949  -3.988  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.167   1.403  -2.878  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.206   0.491  -1.665  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.868  -0.843  -1.883  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.665   0.902  -0.500  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.588   0.155   0.803  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.185  -0.425   1.018  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.074  -1.162   2.344  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.353  -2.479   2.493  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.822  -3.390   1.386  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.267  -3.182   3.833  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.304  -2.349   4.981  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.090  -0.857   4.900  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.626  -0.715   5.053  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.549  -0.068   6.070  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.061   0.111   5.959  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.501   0.723   4.617  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.038   0.674   4.528  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.070   2.199   4.519  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.906  -0.096   3.451  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.371  -0.290   3.524  0.00  0.00           C+0
HETATM   35  H   UNK     0      -0.385   3.563  -3.909  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.135   4.225  -3.115  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.200   1.332  -1.580  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.813   2.842  -2.241  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.518   1.749  -4.324  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.201   0.917  -2.954  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.494  -0.851  -3.066  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.674  -2.770  -6.150  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.746  -1.328  -6.116  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.117  -2.748  -5.116  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.325  -1.358  -5.415  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.301  -2.013  -5.429  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.407  -1.931  -3.906  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.293   0.848  -6.391  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.899   0.178  -6.641  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.714   1.738  -5.840  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.271   0.192  -2.631  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.572  -0.006  -4.368  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.277   1.649  -4.828  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.179   1.459  -3.301  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.934   2.429  -2.573  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.329  -1.417  -2.643  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.904  -1.463  -0.985  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.898  -0.700  -2.223  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.199   1.888  -0.468  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.343  -0.635   0.862  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.833   0.857   1.609  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.089  -1.084   0.186  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.554   0.385   0.979  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.753  -3.887   1.678  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.068  -4.159   1.190  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.025  -2.875   0.445  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.339  -4.091   3.731  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.277  -3.513   4.109  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.025  -2.782   5.935  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.395  -2.458   4.969  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.961  -1.127   6.012  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.184  -1.228   4.264  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.926   0.339   5.023  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.323  -0.567   7.021  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.085   0.925   6.140  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.547  -0.863   6.101  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.406   0.740   6.790  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.409  -0.355   4.591  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.394   1.098   3.582  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.500   1.243   5.343  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.405   2.643   3.574  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.985   2.325   4.570  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.505   2.789   5.333  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.176   0.393   2.506  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.395  -1.079   3.417  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.103   0.693   3.404  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2   13    3    1                                                  
CONECT    3    4    2   37   38                                             
CONECT    4    3    5   39   40                                             
CONECT    5    6   10    4   41                                             
CONECT    6    7    5                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   42   43   44                                             
CONECT    9    7                                                            
CONECT   10    5   13   12   11                                             
CONECT   11   10   45   46   47                                             
CONECT   12   10   48   49   50                                             
CONECT   13   10    2   14   51                                             
CONECT   14   15   13   52   53                                             
CONECT   15   14   16   54   55                                             
CONECT   16   15   18   17                                                  
CONECT   17   16   56   57   58                                             
CONECT   18   16   19   59                                                  
CONECT   19   18   20   60   61                                             
CONECT   20   19   21   62   63                                             
CONECT   21   22   34   20                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22   64   65   66                                             
CONECT   24   22   25   67   68                                             
CONECT   25   24   26   69   70                                             
CONECT   26   25   34   28   27                                             
CONECT   27   26   71   72   73                                             
CONECT   28   26   29   74   75                                             
CONECT   29   28   30   76   77                                             
CONECT   30   29   33   31   32                                             
CONECT   31   30   78   79   80                                             
CONECT   32   30   81   82   83                                             
CONECT   33   34   30   84   85                                             
CONECT   34   21   26   33   86                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  176    0
END

RDKit          3D

86 88  0  0  0  0  0  0  0  0999 V2000
    0.5521    3.3550   -3.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    2.1085   -3.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367    1.8927   -2.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510    1.1270   -3.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097   -0.1845   -3.9329 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4873   -0.8061   -4.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017   -1.5633   -4.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078   -2.1360   -5.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352   -1.7566   -3.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    0.0106   -4.5697 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6071   -1.3995   -4.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804    0.7378   -5.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857    0.8027   -3.5454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1973    0.9492   -3.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    1.4032   -2.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056    0.4905   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675   -0.8433   -1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645    0.9020   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    0.1545    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851   -0.4251    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3530   -2.4791    2.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2002    1.3323   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9044   -1.4632   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3430   -0.6353    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5538    0.3848    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -3.8871    1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 66  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₃₂H₅₂O₂

Average Mass

468.7660 Da

Monoisotopic Mass

468.39673 Da

IUPAC Name

(1S,3R)-3-[(3E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylhex-3-en-1-yl]-2,2-dimethyl-4-methylidenecyclohexyl acetate

Traditional Name

(1S,3R)-3-[(3E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-3-methylhex-3-en-1-yl]-2,2-dimethyl-4-methylidenecyclohexyl acetate

CAS Registry Number

Not Available

SMILES

[H]C([H])=C1C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]12[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C32H52O2/c1-22(13-15-27-24(3)14-16-29(31(27,7)8)34-25(4)33)11-10-12-26-23(2)17-18-32(9)20-19-30(5,6)21-28(26)32/h11,27-29H,3,10,12-21H2,1-2,4-9H3/b22-11+/t27-,28+,29+,32+/m1/s1

InChI Key

XARYNLWCOQDAPV-BXZDUIPSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Oryza sativa	JEOL database	Ito, R., et al, Org. Let. 13, 2678 (2011)

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	8.05	ALOGPS
logP	8.57	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	145.45 m³·mol⁻¹	ChemAxon
Polarizability	57.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Ito, R., et al. (2011). Ito, R., et al, Org. Let. 13, 2678 (2011). Org. Lett..

Showing NP-Card for achilleol B acetate (NP0040410)

MOL for NP0040410 (achilleol B acetate)

3D MOL for NP0040410 (achilleol B acetate)

3D SDF for NP0040410 (achilleol B acetate)

3D-SDF for NP0040410 (achilleol B acetate)

PDB for NP0040410 (achilleol B acetate)

3D PDB for NP0040410 (achilleol B acetate)

SMILES for NP0040410 (achilleol B acetate)

INCHI for NP0040410 (achilleol B acetate)

Structure for NP0040410 (achilleol B acetate)

3D Structure for NP0040410 (achilleol B acetate)