NP-MRD: Showing NP-Card for (20R)-22E-24-ethylcholesta-4,22-dien-3-one (NP0040665)

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Record Information

Version

2.0

Created at

2021-06-20 22:46:00 UTC

Updated at

2021-06-30 00:14:42 UTC

NP-MRD ID

NP0040665

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(20R)-22E-24-ethylcholesta-4,22-dien-3-one

Provided By

JEOL Database JEOL Logo

Description

(20R)-22E-24-ethylcholesta-4,22-dien-3-one is found in Cannabis sativa , Inula cappa , Frullania brasiliensis, Microtropis japonica, Polygonum viscosum, Paragonia pyramidata (Bignoniaceae) and Zanthoxylum integrifoliolum. (20R)-22E-24-ethylcholesta-4,22-dien-3-one was first documented in 2011 (Wang, X.-L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100463D          

 76 79  0  0  0  0            999 V2000
    2.1096    0.9780    1.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
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    2.4344    2.4400    2.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  1  0
  6  5  1  0
  3 28  1  0
 23 24  1  0
 12 11  1  0
 26 25  1  0
 25 24  1  0
 17 18  2  0
 19 20  1  0
 21 22  1  1
 17 16  1  0
 12 49  1  1
 16 15  2  0
 23 62  1  6
 26 11  1  0
 21 20  1  0
 21 15  1  0
  6  7  1  0
 28 29  1  0
  5  4  2  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8 26  1  0
 19 17  1  0
 26 27  1  1
  8  6  1  0
 21 23  1  0
 28 30  1  0
 15 14  1  0
  3  2  1  0
 14 13  1  0
  2  1  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  6 39  1  1
  5 38  1  0
  4 37  1  0
  3 36  1  6
 28 70  1  6
 29 71  1  0
 29 72  1  0
 29 73  1  0
 19 55  1  0
 19 56  1  0
 16 54  1  0
 20 57  1  0
 20 58  1  0
 14 52  1  0
 14 53  1  0
 13 50  1  0
 13 51  1  0
 25 65  1  0
 25 66  1  0
 24 63  1  0
 24 64  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 11 48  1  1
 10 46  1  0
 10 47  1  0
  9 44  1  0
  9 45  1  0
  8 43  1  6
 27 67  1  0
 27 68  1  0
 27 69  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
  2 34  1  0
  2 35  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END


  Mrv1652306212100463D          

 76 79  0  0  0  0            999 V2000
    2.1096    0.9780    1.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    2.4400    2.2807 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2506    3.3616    1.0545 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7999    3.3927    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    3.1533   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    3.2042   -1.1048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2215    4.4422   -1.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    1.9224   -1.8282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7012    1.4964   -3.0311 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0405    0.2201   -2.6264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3321   -0.0616   -1.1633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2888   -1.5459   -0.7371 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0880   -2.1628   -1.0248 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1715   -3.5931   -0.5115 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0682   -4.4536   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -5.6328   -1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -6.5700   -2.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -7.6212   -2.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120   -6.2301   -1.8080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3246   -4.7240   -1.8612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3629   -3.9192   -0.9356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8016   -4.1173    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -2.4017   -1.3738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7847   -1.7378   -1.1338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8173   -0.2862   -1.6147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7096    0.6081   -0.9884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0523    0.8553    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    4.8117    1.2824 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1482    5.5212    2.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    4.8519    1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824    0.6074    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    0.8368    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    0.3607    2.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    2.4852    2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076    2.7763    3.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    2.9327    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585    3.6303    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    2.9374   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880    3.3788   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606    5.3564   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    4.4030   -2.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635    4.5410   -2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689    2.1884   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2669   -3.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    1.2806   -3.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   -0.5945   -3.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    0.3499   -2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    0.4636   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294   -1.5586    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -1.5641   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -2.1554   -2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -3.5976    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -3.9994   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -5.9916   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -6.6427   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -6.7091   -2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850   -4.4006   -2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709   -4.5134   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699   -3.9156    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558   -3.4630    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287   -5.1462    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -2.3887   -2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690   -2.2841   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518   -1.7741   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    0.1409   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -0.2950   -2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    1.4070    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824    1.4269    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -0.0773    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134    5.4010    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569    5.5519    2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    6.5578    2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    5.0335    3.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    4.3756    2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718    4.3488    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560    5.8882    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 23 12  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  3 28  1  0  0  0  0
 23 24  1  0  0  0  0
 12 11  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  1  0  0  0
 17 16  1  0  0  0  0
 12 49  1  1  0  0  0
 16 15  2  0  0  0  0
 23 62  1  6  0  0  0
 26 11  1  0  0  0  0
 21 20  1  0  0  0  0
 21 15  1  0  0  0  0
  6  7  1  0  0  0  0
 28 29  1  0  0  0  0
  5  4  2  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8 26  1  0  0  0  0
 19 17  1  0  0  0  0
 26 27  1  1  0  0  0
  8  6  1  0  0  0  0
 21 23  1  0  0  0  0
 28 30  1  0  0  0  0
 15 14  1  0  0  0  0
  3  2  1  0  0  0  0
 14 13  1  0  0  0  0
  2  1  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  6 39  1  1  0  0  0
  5 38  1  0  0  0  0
  4 37  1  0  0  0  0
  3 36  1  6  0  0  0
 28 70  1  6  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 16 54  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 11 48  1  1  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  8 43  1  6  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040665

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])C([H])([H])C4=C([H])C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21+,24+,25-,26-,27+,28+,29-/m1/s1

> <INCHI_KEY>
MKGZDUKUQPPHFM-IISJTJKESA-N

> <FORMULA>
C29H46O

> <MOLECULAR_WEIGHT>
410.686

> <EXACT_MASS>
410.354866101

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
51.65905828938595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10S,11R,14R,15R)-14-[(2R,3E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
6.47

> <JCHEM_LOGP>
8.049801083333335

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.087824195598667

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8174402351669805

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
129.83129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11R,14R,15R)-14-[(2R,3E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
    2.1096    0.9780    1.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    2.4400    2.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506    3.3616    1.0545 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7999    3.3927    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    3.1533   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    3.2042   -1.1048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2215    4.4422   -1.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    1.9224   -1.8282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7012    1.4964   -3.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    0.2201   -2.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -0.0616   -1.1633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2888   -1.5459   -0.7371 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0880   -2.1628   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -3.5931   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682   -4.4536   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -5.6328   -1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -6.5700   -2.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -7.6212   -2.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120   -6.2301   -1.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -4.7240   -1.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629   -3.9192   -0.9356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8016   -4.1173    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -2.4017   -1.3738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7847   -1.7378   -1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -0.2862   -1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    0.6081   -0.9884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0523    0.8553    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    4.8117    1.2824 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1482    5.5212    2.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    4.8519    1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824    0.6074    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    0.8368    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    0.3607    2.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    2.4852    2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076    2.7763    3.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    2.9327    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585    3.6303    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    2.9374   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880    3.3788   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606    5.3564   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    4.4030   -2.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635    4.5410   -2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689    2.1884   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.2669   -3.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    1.2806   -3.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   -0.5945   -3.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    0.3499   -2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    0.4636   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294   -1.5586    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -1.5641   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -2.1554   -2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -3.5976    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -3.9994   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -5.9916   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -6.6427   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -6.7091   -2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850   -4.4006   -2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709   -4.5134   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699   -3.9156    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558   -3.4630    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287   -5.1462    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -2.3887   -2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690   -2.2841   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518   -1.7741   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    0.1409   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -0.2950   -2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    1.4070    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824    1.4269    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -0.0773    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134    5.4010    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569    5.5519    2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    6.5578    2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    5.0335    3.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    4.3756    2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718    4.3488    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560    5.8882    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 23 12  1  0
  4  3  1  0
  6  5  1  0
  3 28  1  0
 23 24  1  0
 12 11  1  0
 26 25  1  0
 25 24  1  0
 17 18  2  0
 19 20  1  0
 21 22  1  1
 17 16  1  0
 12 49  1  1
 16 15  2  0
 23 62  1  6
 26 11  1  0
 21 20  1  0
 21 15  1  0
  6  7  1  0
 28 29  1  0
  5  4  2  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8 26  1  0
 19 17  1  0
 26 27  1  1
  8  6  1  0
 21 23  1  0
 28 30  1  0
 15 14  1  0
  3  2  1  0
 14 13  1  0
  2  1  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  6 39  1  1
  5 38  1  0
  4 37  1  0
  3 36  1  6
 28 70  1  6
 29 71  1  0
 29 72  1  0
 29 73  1  0
 19 55  1  0
 19 56  1  0
 16 54  1  0
 20 57  1  0
 20 58  1  0
 14 52  1  0
 14 53  1  0
 13 50  1  0
 13 51  1  0
 25 65  1  0
 25 66  1  0
 24 63  1  0
 24 64  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 11 48  1  1
 10 46  1  0
 10 47  1  0
  9 44  1  0
  9 45  1  0
  8 43  1  6
 27 67  1  0
 27 68  1  0
 27 69  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
  2 34  1  0
  2 35  1  0
  1 31  1  0
  1 32  1  0
  1 33  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       2.110   0.978   1.993  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.434   2.440   2.281  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.251   3.362   1.054  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.800   3.393   0.613  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.398   3.153  -0.648  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.043   3.204  -1.105  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.222   4.442  -2.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.571   1.922  -1.828  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.701   1.496  -3.031  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.041   0.220  -2.626  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.332  -0.062  -1.163  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.289  -1.546  -0.737  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.088  -2.163  -1.025  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.172  -3.593  -0.511  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.068  -4.454  -1.079  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.372  -5.633  -1.651  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.677  -6.570  -2.112  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.352  -7.621  -2.658  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.112  -6.230  -1.808  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.325  -4.724  -1.861  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.363  -3.919  -0.936  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.802  -4.117   0.533  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.414  -2.402  -1.374  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.785  -1.738  -1.134  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.817  -0.286  -1.615  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.710   0.608  -0.988  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.052   0.855   0.490  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.772   4.812   1.282  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.148   5.521   2.489  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.300   4.852   1.400  0.00  0.00           C+0
HETATM   31  H   UNK     0       2.682   0.607   1.137  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.045   0.837   1.788  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.361   0.361   2.861  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.473   2.485   2.626  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.808   2.776   3.115  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.847   2.933   0.236  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.059   3.630   1.373  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.149   2.937  -1.405  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.688   3.379  -0.234  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.961   5.356  -1.453  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.593   4.403  -2.895  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.264   4.541  -2.323  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.569   2.188  -2.206  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.000   2.267  -3.364  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.344   1.281  -3.894  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.249  -0.595  -3.298  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.123   0.350  -2.732  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.402   0.464  -0.540  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.429  -1.559   0.352  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.872  -1.564  -0.545  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.296  -2.155  -2.102  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.102  -3.598   0.583  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.160  -3.999  -0.759  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.390  -5.992  -1.755  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.372  -6.643  -0.828  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.749  -6.709  -2.560  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.185  -4.401  -2.902  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.371  -4.513  -1.610  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.870  -3.916   0.666  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.256  -3.463   1.220  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.629  -5.146   0.870  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.246  -2.389  -2.461  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.569  -2.284  -1.669  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.052  -1.774  -0.073  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.804   0.141  -1.395  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.738  -0.295  -2.709  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.266   1.407   1.009  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.982   1.427   0.583  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.184  -0.077   1.046  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.513   5.401   0.391  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.057   5.552   2.419  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.499   6.558   2.545  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.419   5.034   3.431  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.654   4.376   2.320  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.772   4.349   0.550  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.656   5.888   1.409  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1   34   35                                             
CONECT    3    4   28    2   36                                             
CONECT    4    3    5   37                                                  
CONECT    5    6    4   38                                                  
CONECT    6    5    7    8   39                                             
CONECT    7    6   40   41   42                                             
CONECT    8    9   26    6   43                                             
CONECT    9   10    8   44   45                                             
CONECT   10   11    9   46   47                                             
CONECT   11   12   26   10   48                                             
CONECT   12   13   23   11   49                                             
CONECT   13   12   14   50   51                                             
CONECT   14   15   13   52   53                                             
CONECT   15   16   21   14                                                  
CONECT   16   17   15   54                                                  
CONECT   17   18   16   19                                                  
CONECT   18   17                                                            
CONECT   19   20   17   55   56                                             
CONECT   20   19   21   57   58                                             
CONECT   21   22   20   15   23                                             
CONECT   22   21   59   60   61                                             
CONECT   23   12   24   62   21                                             
CONECT   24   23   25   63   64                                             
CONECT   25   26   24   65   66                                             
CONECT   26   25   11    8   27                                             
CONECT   27   26   67   68   69                                             
CONECT   28    3   29   30   70                                             
CONECT   29   28   71   72   73                                             
CONECT   30   28   74   75   76                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END

RDKit          3D

76 79  0  0  0  0  0  0  0  0999 V2000
    2.1096    0.9780    1.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    2.4400    2.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506    3.3616    1.0545 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7999    3.3927    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    3.1533   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    3.2042   -1.1048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2215    4.4422   -1.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    1.9224   -1.8282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7012    1.4964   -3.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    0.2201   -2.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -0.0616   -1.1633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2888   -1.5459   -0.7371 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0880   -2.1628   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -3.5931   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682   -4.4536   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -5.6328   -1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -6.5700   -2.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -7.6212   -2.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120   -6.2301   -1.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -4.7240   -1.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629   -3.9192   -0.9356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8016   -4.1173    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -2.4017   -1.3738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7847   -1.7378   -1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -0.2862   -1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    0.6081   -0.9884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0523    0.8553    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    4.8117    1.2824 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1482    5.5212    2.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    4.8519    1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824    0.6074    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    0.8368    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    0.3607    2.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    2.4852    2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076    2.7763    3.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    2.9327    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585    3.6303    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    2.9374   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9606    5.3564   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₆O

Average Mass

410.6860 Da

Monoisotopic Mass

410.35487 Da

IUPAC Name

(1S,2R,10S,11R,14R,15R)-14-[(2R,3E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

Traditional Name

(1S,2R,10S,11R,14R,15R)-14-[(2R,3E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])C([H])([H])C4=C([H])C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21+,24+,25-,26-,27+,28+,29-/m1/s1

InChI Key

MKGZDUKUQPPHFM-IISJTJKESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cannabis sativa	Plant	KNApSAcK
Duhaldea cappa	Plant	KNApSAcK
Frullania brasiliensis	Plant	KNApSAcK
Microtropis japonica	Plant	KNApSAcK
Persicaria viscosa	Plant	KNApSAcK
Tanaecium pyramidatum	JEOL database	Wang, X.-L., et al, Magn. Reson. Chem. 49, 184 (2011)
Zanthoxylum integrifoliolum	Plant	KNApSAcK

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	6.47	ALOGPS
logP	8.05	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	19.09	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	129.83 m³·mol⁻¹	ChemAxon
Polarizability	51.66 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Wang, X.-L., et al. (2011). Wang, X.-L., et al, Magn. Reson. Chem. 49, 184 (2011). Mag. Reson. Chem..

Showing NP-Card for (20R)-22E-24-ethylcholesta-4,22-dien-3-one (NP0040665)

MOL for NP0040665 ((20R)-22E-24-ethylcholesta-4,22-dien-3-one)

3D MOL for NP0040665 ((20R)-22E-24-ethylcholesta-4,22-dien-3-one)

3D SDF for NP0040665 ((20R)-22E-24-ethylcholesta-4,22-dien-3-one)

3D-SDF for NP0040665 ((20R)-22E-24-ethylcholesta-4,22-dien-3-one)

PDB for NP0040665 ((20R)-22E-24-ethylcholesta-4,22-dien-3-one)

3D PDB for NP0040665 ((20R)-22E-24-ethylcholesta-4,22-dien-3-one)

SMILES for NP0040665 ((20R)-22E-24-ethylcholesta-4,22-dien-3-one)

INCHI for NP0040665 ((20R)-22E-24-ethylcholesta-4,22-dien-3-one)

Structure for NP0040665 ((20R)-22E-24-ethylcholesta-4,22-dien-3-one)

3D Structure for NP0040665 ((20R)-22E-24-ethylcholesta-4,22-dien-3-one)