NP-MRD: Showing NP-Card for 12-acetyl-4-n-butanoylalcyopterosin O (NP0034627)

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Record Information

Version

2.0

Created at

2021-06-20 18:18:11 UTC

Updated at

2021-06-30 00:05:09 UTC

NP-MRD ID

NP0034627

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-acetyl-4-n-butanoylalcyopterosin O

Provided By

JEOL Database JEOL Logo

Description

2-{4-[(Acetyloxy)methyl]-2,2,6-trimethyl-2,3-dihydro-1H-inden-5-yl}ethyl butanoate belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. 12-acetyl-4-n-butanoylalcyopterosin O is found in Alcyonium grandis. 12-acetyl-4-n-butanoylalcyopterosin O was first documented in 2009 (Carbone, M., et al.). Based on a literature review very few articles have been published on 2-{4-[(acetyloxy)methyl]-2,2,6-trimethyl-2,3-dihydro-1H-inden-5-yl}ethyl butanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120183D          

 55 56  0  0  0  0            999 V2000
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   -0.1938   -0.0128   -3.3533 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202120183D          

 55 56  0  0  0  0            999 V2000
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   -2.3512    0.1608   -3.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136   -1.1608   -4.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -2.9778   -3.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -4.5634   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -3.4692   -4.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -4.8251   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    0.4770    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    0.6992   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    4.3375   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    2.9116   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    3.2390    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046   -1.1475    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358   -1.1121    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353   -2.4865    4.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137   -4.1703    4.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -2.8518    3.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5143   -4.5766    2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -3.5429    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0354   -2.8966    2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096   -5.0373    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827   -4.1237    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
  9 15  2  0  0  0  0
  9  8  1  0  0  0  0
 15 14  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 22 23  1  0  0  0  0
 13 12  1  0  0  0  0
 22 24  1  0  0  0  0
 14 21  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 18 19  1  0  0  0  0
 22 25  1  0  0  0  0
 18 20  2  0  0  0  0
 25 13  1  0  0  0  0
  7  6  1  0  0  0  0
 12 10  2  0  0  0  0
  6  4  1  0  0  0  0
 10 11  1  0  0  0  0
  4  3  1  0  0  0  0
 13 14  2  0  0  0  0
  4  5  2  0  0  0  0
 15 16  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 12 40  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034627

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(C(=C(C2=C1C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C2([H])[H])C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-6-7-20(23)24-9-8-17-14(2)10-16-11-21(4,5)12-18(16)19(17)13-25-15(3)22/h10H,6-9,11-13H2,1-5H3

> <INCHI_KEY>
LGTWVFADEJMXNW-UHFFFAOYSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.467

> <EXACT_MASS>
346.214409446

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.33965204188395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(acetyloxy)methyl]-2,2,6-trimethyl-2,3-dihydro-1H-inden-5-yl}ethyl butanoate

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.862735965666666

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.718304672650269

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
98.92179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(acetyloxy)methyl]-2,2,6-trimethyl-1,3-dihydroinden-5-yl}ethyl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
    0.7041    4.9491   -4.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592    4.2863   -5.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050    2.7696   -5.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036    2.0689   -4.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    2.5685   -3.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    0.7807   -4.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938   -0.0128   -3.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -0.6275   -3.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514   -1.5586   -2.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652   -2.9282   -2.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847   -3.5116   -3.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -3.7847   -1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955   -3.2921    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976   -1.9621    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -1.0689   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682    0.3696   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    1.1838   -0.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    2.5058   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069    3.2949   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967    2.9872   -0.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101   -1.6917    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019   -3.1173    2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068   -3.1590    3.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -3.5580    2.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -4.0368    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    4.7318   -5.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697    6.0354   -4.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781    4.6087   -3.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153    4.6985   -6.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973    4.5463   -5.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    2.5233   -6.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575    2.3746   -6.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -0.7947   -3.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    0.5789   -2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    0.1608   -3.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136   -1.1608   -4.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -2.9778   -3.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -4.5634   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -3.4692   -4.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -4.8251   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    0.4770    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    0.6992   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    4.3375   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    2.9116   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    3.2390    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046   -1.1475    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358   -1.1121    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353   -2.4865    4.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137   -4.1703    4.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -2.8518    3.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5143   -4.5766    2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -3.5429    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0354   -2.8966    2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096   -5.0373    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827   -4.1237    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
  9 15  2  0
  9  8  1  0
 15 14  1  0
  8  7  1  0
 10  9  1  0
 22 23  1  0
 13 12  1  0
 22 24  1  0
 14 21  1  0
 17 18  1  0
 21 22  1  0
 18 19  1  0
 22 25  1  0
 18 20  2  0
 25 13  1  0
  7  6  1  0
 12 10  2  0
  6  4  1  0
 10 11  1  0
  4  3  1  0
 13 14  2  0
  4  5  2  0
 15 16  1  0
  3  2  1  0
  2  1  1  0
 12 40  1  0
 21 46  1  0
 21 47  1  0
 25 54  1  0
 25 55  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 16 41  1  0
 16 42  1  0
  8 35  1  0
  8 36  1  0
  7 33  1  0
  7 34  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
  3 31  1  0
  3 32  1  0
  2 29  1  0
  2 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.704   4.949  -4.952  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.459   4.286  -5.677  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.305   2.770  -5.773  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.504   2.069  -4.449  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.000   2.568  -3.450  0.00  0.00           O+0
HETATM    6  O   UNK     0      -0.069   0.781  -4.548  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.194  -0.013  -3.353  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.592  -0.628  -3.269  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.751  -1.559  -2.078  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.365  -2.928  -2.202  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.885  -3.512  -3.507  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.437  -3.785  -1.093  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.896  -3.292   0.113  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.298  -1.962   0.247  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.239  -1.069  -0.830  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.668   0.370  -0.631  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.501   1.184  -0.515  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.778   2.506  -0.355  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.507   3.295  -0.266  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.897   2.987  -0.238  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.710  -1.692   1.669  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.902  -3.117   2.254  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.507  -3.159   3.734  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.373  -3.558   2.118  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.986  -4.037   1.409  0.00  0.00           C+0
HETATM   26  H   UNK     0       1.653   4.732  -5.453  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.570   6.035  -4.940  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.778   4.609  -3.915  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.515   4.699  -6.692  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.397   4.546  -5.173  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.689   2.523  -6.162  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.058   2.375  -6.465  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.570  -0.795  -3.422  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.061   0.579  -2.468  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.351   0.161  -3.260  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.814  -1.161  -4.201  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.004  -2.978  -3.873  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.599  -4.563  -3.397  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.681  -3.469  -4.257  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.133  -4.825  -1.170  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.275   0.477   0.274  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.295   0.699  -1.468  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.711   4.338  -0.526  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.230   2.912  -0.977  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.111   3.239   0.750  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.905  -1.147   2.175  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.636  -1.112   1.731  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.135  -2.486   4.328  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.614  -4.170   4.142  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.465  -2.852   3.877  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.514  -4.577   2.497  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.707  -3.543   1.074  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.035  -2.897   2.688  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.410  -5.037   1.275  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.983  -4.124   1.842  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1   29   30                                             
CONECT    3    4    2   31   32                                             
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    7    4                                                       
CONECT    7    8    6   33   34                                             
CONECT    8    9    7   35   36                                             
CONECT    9   15    8   10                                                  
CONECT   10    9   12   11                                                  
CONECT   11   10   37   38   39                                             
CONECT   12   13   10   40                                                  
CONECT   13   12   25   14                                                  
CONECT   14   15   21   13                                                  
CONECT   15    9   14   16                                                  
CONECT   16   17   15   41   42                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   43   44   45                                             
CONECT   20   18                                                            
CONECT   21   14   22   46   47                                             
CONECT   22   23   24   21   25                                             
CONECT   23   22   48   49   50                                             
CONECT   24   22   51   52   53                                             
CONECT   25   22   13   54   55                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

RDKit          3D

55 56  0  0  0  0  0  0  0  0999 V2000
    0.7041    4.9491   -4.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592    4.2863   -5.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050    2.7696   -5.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036    2.0689   -4.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    2.5685   -3.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    0.7807   -4.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938   -0.0128   -3.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -0.6275   -3.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514   -1.5586   -2.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652   -2.9282   -2.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847   -3.5116   -3.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -3.7847   -1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955   -3.2921    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976   -1.9621    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -1.0689   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6682    0.3696   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    1.1838   -0.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    2.5058   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069    3.2949   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967    2.9872   -0.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101   -1.6917    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019   -3.1173    2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068   -3.1590    3.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -3.5580    2.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -4.0368    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    4.7318   -5.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697    6.0354   -4.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781    4.6087   -3.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153    4.6985   -6.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973    4.5463   -5.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    2.5233   -6.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575    2.3746   -6.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -0.7947   -3.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    0.5789   -2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    0.1608   -3.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136   -1.1608   -4.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -2.9778   -3.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -4.5634   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -3.4692   -4.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -4.8251   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    0.4770    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    0.6992   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    4.3375   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    2.9116   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    3.2390    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046   -1.1475    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358   -1.1121    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353   -2.4865    4.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137   -4.1703    4.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -2.8518    3.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5143   -4.5766    2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -3.5429    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0354   -2.8966    2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096   -5.0373    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827   -4.1237    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
  9 15  2  0
  9  8  1  0
 15 14  1  0
  8  7  1  0
 10  9  1  0
 22 23  1  0
 13 12  1  0
 22 24  1  0
 14 21  1  0
 17 18  1  0
 21 22  1  0
 18 19  1  0
 22 25  1  0
 18 20  2  0
 25 13  1  0
  7  6  1  0
 12 10  2  0
  6  4  1  0
 10 11  1  0
  4  3  1  0
 13 14  2  0
  4  5  2  0
 15 16  1  0
  3  2  1  0
  2  1  1  0
 12 40  1  0
 21 46  1  0
 21 47  1  0
 25 54  1  0
 25 55  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 16 41  1  0
 16 42  1  0
  8 35  1  0
  8 36  1  0
  7 33  1  0
  7 34  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
  3 31  1  0
  3 32  1  0
  2 29  1  0
  2 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
2-{4-[(acetyloxy)methyl]-2,2,6-trimethyl-2,3-dihydro-1H-inden-5-yl}ethyl butanoic acid	Generator

Chemical Formula

C₂₁H₃₀O₄

Average Mass

346.4670 Da

Monoisotopic Mass

346.21441 Da

IUPAC Name

2-{4-[(acetyloxy)methyl]-2,2,6-trimethyl-2,3-dihydro-1H-inden-5-yl}ethyl butanoate

Traditional Name

2-{4-[(acetyloxy)methyl]-2,2,6-trimethyl-1,3-dihydroinden-5-yl}ethyl butanoate

CAS Registry Number

Not Available

SMILES

[H]C1=C(C(=C(C2=C1C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C2([H])[H])C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H30O4/c1-6-7-20(23)24-9-8-17-14(2)10-16-11-21(4,5)12-18(16)19(17)13-25-15(3)22/h10H,6-9,11-13H2,1-5H3

InChI Key

LGTWVFADEJMXNW-UHFFFAOYSA-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
Alcyonium grandis	JEOL database	Carbone, M., et al, J. Nat. Prod. 72, 1357 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indanes

Sub Class

Not Available

Direct Parent

Indanes

Alternative Parents

Substituents

Indane
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	4.73	ALOGPS
logP	4.86	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	98.92 m³·mol⁻¹	ChemAxon
Polarizability	40.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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

27024334

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44234439

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Carbone, M., et al. (2009). Carbone, M., et al, J. Nat. Prod. 72, 1357 (2009). J. Nat. Prod..

Showing NP-Card for 12-acetyl-4-n-butanoylalcyopterosin O (NP0034627)

MOL for NP0034627 (12-acetyl-4-n-butanoylalcyopterosin O)

3D MOL for NP0034627 (12-acetyl-4-n-butanoylalcyopterosin O)

3D SDF for NP0034627 (12-acetyl-4-n-butanoylalcyopterosin O)

3D-SDF for NP0034627 (12-acetyl-4-n-butanoylalcyopterosin O)

PDB for NP0034627 (12-acetyl-4-n-butanoylalcyopterosin O)

3D PDB for NP0034627 (12-acetyl-4-n-butanoylalcyopterosin O)

SMILES for NP0034627 (12-acetyl-4-n-butanoylalcyopterosin O)

INCHI for NP0034627 (12-acetyl-4-n-butanoylalcyopterosin O)

Structure for NP0034627 (12-acetyl-4-n-butanoylalcyopterosin O)

3D Structure for NP0034627 (12-acetyl-4-n-butanoylalcyopterosin O)