NP-MRD: Showing NP-Card for 10-(2-butoxyethoxy)-2-isopropyl-9-[(2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy]-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl acetate (NP0300003)

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Record Information

Version

2.0

Created at

2022-09-10 12:09:53 UTC

Updated at

2022-09-10 12:09:53 UTC

NP-MRD ID

NP0300003

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-(2-butoxyethoxy)-2-isopropyl-9-[(2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy]-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl acetate

Description

9-{[4B,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a-hexahydrophenanthren-3-yl]oxy}-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl acetate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 10-(2-butoxyethoxy)-2-isopropyl-9-[(2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy]-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl acetate is found in Calocedrus macrolepis. 9-{[4B,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a-hexahydrophenanthren-3-yl]oxy}-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181501102D          

 53 58  0  0  0  0            999 V2000
   -1.6087    2.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    2.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    2.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347    2.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492    2.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    2.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781    2.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    2.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070    2.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    2.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    1.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    1.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625    1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105    0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654   -0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134   -0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -0.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    0.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896    1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    1.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486    1.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    0.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314    0.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863   -0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    2.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2505    2.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202    1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7808    1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9649    2.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9649    3.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2505    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8215    5.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070    5.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070    6.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    6.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    6.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    7.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    5.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070    3.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781    5.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    5.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  2  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 43 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
  9 50  1  0  0  0  0
 41 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END

     RDKit          3D

123128  0  0  0  0  0  0  0  0999 V2000
    4.5545    6.8188    2.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    6.2449    1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    5.1013    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6669   -0.7030   -0.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.3892   -3.0625   -3.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471   -3.9618   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6861   -3.0977    1.5281 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4302   -2.4373    2.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045   -4.5646    1.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0514    3.1829   -2.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 75  1  0
M  END


  Mrv1533004181501102D          

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  1  2  1  0  0  0  0
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  6  7  1  0  0  0  0
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 10 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 33 35  1  0  0  0  0
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 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 49 50  2  0  0  0  0
  9 50  1  0  0  0  0
 41 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0300003

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCOCCOC1C(OC2=CC3=C(C=CC4C(C)(C)CCCC34C)C=C2C(C)C)C2C(C)(C)CCCC2(C)C2=CC(OC(C)=O)=C(C=C12)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H70O5/c1-13-14-23-50-24-25-51-42-36-27-35(31(4)5)39(52-32(6)49)29-38(36)48(12)22-16-20-46(9,10)44(48)43(42)53-40-28-37-33(26-34(40)30(2)3)17-18-41-45(7,8)19-15-21-47(37,41)11/h17-18,26-31,41-44H,13-16,19-25H2,1-12H3

> <INCHI_KEY>
RAHJZMSYESKORP-UHFFFAOYSA-N

> <FORMULA>
C48H70O5

> <MOLECULAR_WEIGHT>
727.083

> <EXACT_MASS>
726.522325354

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
88.71341997728277

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-{[4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a-hexahydrophenanthren-3-yl]oxy}-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl acetate

> <ALOGPS_LOGP>
10.13

> <JCHEM_LOGP>
12.495378444666667

> <ALOGPS_LOGS>
-8.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.830519530649242

> <JCHEM_POLAR_SURFACE_AREA>
53.99

> <JCHEM_REFRACTIVITY>
218.37280000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(2-butoxyethoxy)-2-isopropyl-9-[(2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy]-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      -3.003   5.532   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.669   4.762   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.336   5.532   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.998   4.762   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.332   5.532   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.665   4.762   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.999   5.532   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.333   4.762   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.666   5.532   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.000   4.762   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.000   3.222   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.970   2.077   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.463   2.397   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.433   1.253   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.909  -0.212   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.878  -1.356   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.372  -1.036   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.896   0.429   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.390   0.749   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.336  -0.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.135   0.535   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.914   2.214   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.944   3.358   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.451   3.038   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.927   1.573   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.957   2.718   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.415  -0.532   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.446   0.613   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.952   0.292   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.982   1.437   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.428  -1.172   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.334   5.532   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.668   4.762   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.678   3.582   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.657   3.582   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.001   5.532   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.001   7.072   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.668   7.842   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.334   7.072   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.334   8.612   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.000   7.842   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.000   9.382   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.666  10.152   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.666  11.692   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.000  12.462   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.334  11.692   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.000  14.002   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.333   9.382   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.333   7.842   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.666   7.072   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.999  10.152   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.665   9.382   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.999  11.692   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   50                                                  
CONECT   10    9   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   14   18   26                                             
CONECT   26   25                                                            
CONECT   27   15   28                                                       
CONECT   28   27   12   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   10   33   39                                                  
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   32   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49    9   41                                                  
CONECT   51   48   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Value	Source
9-{[4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a-hexahydrophenanthren-3-yl]oxy}-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl acetic acid	Generator

Chemical Formula

C₄₈H₇₀O₅

Average Mass

727.0830 Da

Monoisotopic Mass

726.52233 Da

IUPAC Name

9-{[4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a-hexahydrophenanthren-3-yl]oxy}-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl acetate

Traditional Name

10-(2-butoxyethoxy)-2-isopropyl-9-[(2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy]-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl acetate

CAS Registry Number

Not Available

SMILES

CCCCOCCOC1C(OC2=CC3=C(C=CC4C(C)(C)CCCC34C)C=C2C(C)C)C2C(C)(C)CCCC2(C)C2=CC(OC(C)=O)=C(C=C12)C(C)C

InChI Identifier

InChI=1S/C48H70O5/c1-13-14-23-50-24-25-51-42-36-27-35(31(4)5)39(52-32(6)49)29-38(36)48(12)22-16-20-46(9,10)44(48)43(42)53-40-28-37-33(26-34(40)30(2)3)17-18-41-45(7,8)19-15-21-47(37,41)11/h17-18,26-31,41-44H,13-16,19-25H2,1-12H3

InChI Key

RAHJZMSYESKORP-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Calocedrus macrolepis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Abietane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
Tetralin
Naphthalene
Alkyl aryl ether
Benzenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	10.13	ALOGPS
logP	12.5	ChemAxon
logS	-8.4	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.99 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	218.37 m³·mol⁻¹	ChemAxon
Polarizability	88.71 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73061809

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-(2-butoxyethoxy)-2-isopropyl-9-[(2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy]-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl acetate (NP0300003)

MOL for NP0300003 (10-(2-butoxyethoxy)-2-isopropyl-9-[(2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy]-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl acetate)

3D MOL for NP0300003 (10-(2-butoxyethoxy)-2-isopropyl-9-[(2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy]-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl acetate)

3D SDF for NP0300003 (10-(2-butoxyethoxy)-2-isopropyl-9-[(2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy]-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl acetate)

3D-SDF for NP0300003 (10-(2-butoxyethoxy)-2-isopropyl-9-[(2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy]-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl acetate)

PDB for NP0300003 (10-(2-butoxyethoxy)-2-isopropyl-9-[(2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy]-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl acetate)

3D PDB for NP0300003 (10-(2-butoxyethoxy)-2-isopropyl-9-[(2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy]-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl acetate)

SMILES for NP0300003 (10-(2-butoxyethoxy)-2-isopropyl-9-[(2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy]-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl acetate)

INCHI for NP0300003 (10-(2-butoxyethoxy)-2-isopropyl-9-[(2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy]-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl acetate)

Structure for NP0300003 (10-(2-butoxyethoxy)-2-isopropyl-9-[(2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy]-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl acetate)

3D Structure for NP0300003 (10-(2-butoxyethoxy)-2-isopropyl-9-[(2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy]-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl acetate)