NP-MRD: Showing NP-Card for (1s,4r,4ar,8as)-4,7-di(²h₃)methyl-4a-[(²h)oxy]-1-[(1,1,1,2,3,3,3-²h₇)propan-2-yl](²h₁₂)naphthalene (NP0253336)

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Record Information

Version

2.0

Created at

2022-09-07 17:10:49 UTC

Updated at

2022-09-07 17:10:49 UTC

NP-MRD ID

NP0253336

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4r,4ar,8as)-4,7-di(²h₃)methyl-4a-[(²h)oxy]-1-[(1,1,1,2,3,3,3-²h₇)propan-2-yl](²h₁₂)naphthalene

Description

(1S,4R,4aR,8aS)-4,7-di(²H₃)methyl-4a-[(²H)oxy]-1-[(1,1,1,2,3,3,3-²H₇)propan-2-yl]-1,2,3,4,4a,5,6,8a-octahydro(²H₁₂)naphthalene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1s,4r,4ar,8as)-4,7-di(²h₃)methyl-4a-[(²h)oxy]-1-[(1,1,1,2,3,3,3-²h₇)propan-2-yl](²h₁₂)naphthalene is found in Streptomyces griseus. Based on a literature review very few articles have been published on (1S,4R,4aR,8aS)-4,7-di(²H₃)methyl-4a-[(²H)oxy]-1-[(1,1,1,2,3,3,3-²H₇)propan-2-yl]-1,2,3,4,4a,5,6,8a-octahydro(²H₁₂)naphthalene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072219102D          

 42 43  0  0  1  0            999 V2000
    0.3020   -2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -2.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -2.4625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988   -0.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -1.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187   -0.6947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187   -0.1303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -2.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -1.7334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -3.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -3.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -2.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
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  3 17  1  0  0  0  0
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 39 42  1  0  0  0  0
M  ISO  8   1   2   5   2   6   2   8   2   9   2  12   2  13   2  14   2
M  ISO  8  16   2  18   2  20   2  22   2  24   2  25   2  26   2  28   2
M  ISO  8  29   2  30   2  32   2  33   2  35   2  36   2  38   2  40   2
M  ISO  2  41   2  42   2
M  END

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.9900   -0.2951    2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -1.0211    1.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456   -0.3916    0.3313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4896    0.5284   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374    0.2164    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    0.4655   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    1.9807    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238    2.1104    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817    2.5827   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    2.2507   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    3.3633   -1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    3.0900   -2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    4.2297   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675    3.6593   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    1.4196   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    1.5757   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655    0.3556    0.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2233    0.8983    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -0.5007    0.7455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5046   -0.5110    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -0.0256   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -0.0379   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -1.0492    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -0.5122    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183   -1.3631    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873   -1.8624   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478    1.2923    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    1.1610    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485    1.8255    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    1.8931   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -1.9451    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442   -2.5573    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868   -2.3355    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843   -2.0718   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796   -1.5897   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320   -3.1640   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   -1.4473   -0.7071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6344   -1.0522   -1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2395   -2.5595   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -3.2664    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621   -2.1518    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059   -3.1876   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  1
 19 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
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 19 21  1  0
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 10 11  1  0
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 11 14  1  0
 17  3  1  0
 37  3  1  0
M  ISO  8   1   2   5   2   6   2   8   2   9   2  12   2  13   2  14   2
M  ISO  8  16   2  18   2  20   2  22   2  24   2  25   2  26   2  28   2
M  ISO  8  29   2  30   2  32   2  33   2  35   2  36   2  38   2  40   2
M  ISO  2  41   2  42   2
M  END


  Mrv1652309072219102D          

 42 43  0  0  1  0            999 V2000
    0.3020   -2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -2.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -2.4625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988   -0.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736   -1.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187   -0.6947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187   -0.1303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
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 39 42  1  0  0  0  0
M  ISO  8   1   2   5   2   6   2   8   2   9   2  12   2  13   2  14   2
M  ISO  8  16   2  18   2  20   2  22   2  24   2  25   2  26   2  28   2
M  ISO  8  29   2  30   2  32   2  33   2  35   2  36   2  38   2  40   2
M  ISO  2  41   2  42   2
M  END
> <DATABASE_ID>
NP0253336

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[2H]O[C@@]12C([2H])([2H])C([2H])([2H])C(=C([2H])[C@]1([2H])[C@@]([2H])(C([2H])([2H])C([2H])([2H])[C@@]2([2H])C([2H])([2H])[2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14-,15-/m1/s1/i1D3,2D3,3D3,4D3,5D2,6D2,7D2,8D2,9D,10D,12D,13D,14D,16D

> <INCHI_KEY>
COGPRPSWSKLKTF-BUVKWHIISA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
248.531

> <EXACT_MASS>
248.361560851

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.286748095434127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4R,4aR,8aS)-4,7-di(2H3)methyl-4a-[(2H)oxy]-1-[(1,1,1,2,3,3,3-2H7)propan-2-yl]-1,2,3,4,4a,5,6,8a-octahydro(2H12)naphthalene

> <JCHEM_LOGP>
3.6946274139999993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2067288542818434

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.2765

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,4aR,8aS)-4,7-di(2H3)methyl-4a-[(2H)oxy]-1-[(1,1,1,2,3,3,3-2H7)propan-2-yl](2H12)naphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  H   UNK     0       0.564  -5.184   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      -1.180  -4.070   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0      -0.267  -4.597   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0      -2.798  -1.833   0.000  0.00  0.00           H+0
HETATM    9  H   UNK     0      -2.751  -2.913   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      -1.897   1.334   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0      -4.001   0.770   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0      -3.437  -1.334   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       0.000   1.540   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.334   3.850   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       5.335   1.540   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.335   3.080   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.001   3.850   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       5.448  -1.297   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.448  -0.243   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       4.320  -3.817   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.232  -3.236   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0       1.897  -4.414   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0       1.812  -5.900   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.605  -5.842   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.126  -4.125   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   17   37                                             
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   15                                                  
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    3   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20   21   31                                             
CONECT   20   19                                                            
CONECT   21   19   22   23   27                                             
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   21   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   19   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34    3   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₆O

Average Mass

248.5310 Da

Monoisotopic Mass

248.36156 Da

IUPAC Name

(1S,4R,4aR,8aS)-4,7-di(2H3)methyl-4a-[(2H)oxy]-1-[(1,1,1,2,3,3,3-2H7)propan-2-yl]-1,2,3,4,4a,5,6,8a-octahydro(2H12)naphthalene

Traditional Name

(1S,4R,4aR,8aS)-4,7-di(2H3)methyl-4a-[(2H)oxy]-1-[(1,1,1,2,3,3,3-2H7)propan-2-yl](2H12)naphthalene

CAS Registry Number

Not Available

SMILES

[2H]O[C@@]12C([2H])([2H])C([2H])([2H])C(=C([2H])[C@]1([2H])[C@@]([2H])(C([2H])([2H])C([2H])([2H])[C@@]2([2H])C([2H])([2H])[2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H]

InChI Identifier

InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14-,15-/m1/s1/i1D3,2D3,3D3,4D3,5D2,6D2,7D2,8D2,9D,10D,12D,13D,14D,16D

InChI Key

COGPRPSWSKLKTF-BUVKWHIISA-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	¹³C NMR Spectrum (1D, 252 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	¹³C NMR Spectrum (1D, 75 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	¹³C NMR Spectrum (1D, 126 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	¹³C NMR Spectrum (1D, 176 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	¹³C NMR Spectrum (1D, 226 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
Streptomyces griseus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Cadinane sesquiterpenoid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	3.69	ChemAxon
pKa (Strongest Basic)	-0.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	69.28 m³·mol⁻¹	ChemAxon
Polarizability	27.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	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

163190012

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4r,4ar,8as)-4,7-di(²h₃)methyl-4a-[(²h)oxy]-1-[(1,1,1,2,3,3,3-²h₇)propan-2-yl](²h₁₂)naphthalene (NP0253336)

MOL for NP0253336 ((1s,4r,4ar,8as)-4,7-di(²h₃)methyl-4a-[(²h)oxy]-1-[(1,1,1,2,3,3,3-²h₇)propan-2-yl](²h₁₂)naphthalene)

3D MOL for NP0253336 ((1s,4r,4ar,8as)-4,7-di(²h₃)methyl-4a-[(²h)oxy]-1-[(1,1,1,2,3,3,3-²h₇)propan-2-yl](²h₁₂)naphthalene)

3D SDF for NP0253336 ((1s,4r,4ar,8as)-4,7-di(²h₃)methyl-4a-[(²h)oxy]-1-[(1,1,1,2,3,3,3-²h₇)propan-2-yl](²h₁₂)naphthalene)

3D-SDF for NP0253336 ((1s,4r,4ar,8as)-4,7-di(²h₃)methyl-4a-[(²h)oxy]-1-[(1,1,1,2,3,3,3-²h₇)propan-2-yl](²h₁₂)naphthalene)

PDB for NP0253336 ((1s,4r,4ar,8as)-4,7-di(²h₃)methyl-4a-[(²h)oxy]-1-[(1,1,1,2,3,3,3-²h₇)propan-2-yl](²h₁₂)naphthalene)

3D PDB for NP0253336 ((1s,4r,4ar,8as)-4,7-di(²h₃)methyl-4a-[(²h)oxy]-1-[(1,1,1,2,3,3,3-²h₇)propan-2-yl](²h₁₂)naphthalene)

SMILES for NP0253336 ((1s,4r,4ar,8as)-4,7-di(²h₃)methyl-4a-[(²h)oxy]-1-[(1,1,1,2,3,3,3-²h₇)propan-2-yl](²h₁₂)naphthalene)

INCHI for NP0253336 ((1s,4r,4ar,8as)-4,7-di(²h₃)methyl-4a-[(²h)oxy]-1-[(1,1,1,2,3,3,3-²h₇)propan-2-yl](²h₁₂)naphthalene)

Structure for NP0253336 ((1s,4r,4ar,8as)-4,7-di(²h₃)methyl-4a-[(²h)oxy]-1-[(1,1,1,2,3,3,3-²h₇)propan-2-yl](²h₁₂)naphthalene)

3D Structure for NP0253336 ((1s,4r,4ar,8as)-4,7-di(²h₃)methyl-4a-[(²h)oxy]-1-[(1,1,1,2,3,3,3-²h₇)propan-2-yl](²h₁₂)naphthalene)