NP-MRD: Showing NP-Card for 1-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl dodecanoate (NP0146338)

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Record Information

Version

2.0

Created at

2022-09-02 01:43:22 UTC

Updated at

2022-09-02 01:43:22 UTC

NP-MRD ID

NP0146338

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl dodecanoate

Description

14-[5-(3,3-Dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-yl dodecanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 1-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl dodecanoate is found in Melia azedarach. 14-[5-(3,3-Dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-yl dodecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241508582D          

 47 52  0  0  0  0            999 V2000
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4720  -12.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3315  -12.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1384  -12.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6653  -14.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8465  -11.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0180  -10.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6311  -11.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3905  -10.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1938  -11.8234    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
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
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 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END

     RDKit          3D

117122  0  0  0  0  0  0  0  0999 V2000
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    5.3172    0.2769    1.2749 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0738   -1.1363    3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421   -1.8139    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057    1.0812    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -0.5107    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -0.4673    3.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -1.5769    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103    2.1217    2.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832    2.6265    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314    1.6027    2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  6
 18 20  1  0
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 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 34  1  0
 34 35  1  0
 35 36  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 45 15  1  0
 35 26  1  0
 31 29  1  0
 44 18  1  0
 41 20  1  0
 39 23  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 15 71  1  6
 16 72  1  0
 16 73  1  0
 17 74  1  0
 17 75  1  0
 19 76  1  0
 19 77  1  0
 19 78  1  0
 20 79  1  1
 21 80  1  0
 21 81  1  0
 22 82  1  0
 22 83  1  0
 24 84  1  0
 24 85  1  0
 24 86  1  0
 25 87  1  1
 37101  1  0
 37102  1  0
 38103  1  0
 38104  1  0
 40105  1  0
 40106  1  0
 40107  1  0
 42108  1  0
 43109  1  0
 43110  1  0
 44111  1  1
 46112  1  0
 46113  1  0
 46114  1  0
 47115  1  0
 47116  1  0
 47117  1  0
 26 88  1  1
 27 89  1  0
 27 90  1  0
 28 91  1  6
 35 99  1  1
 36100  1  0
 29 92  1  1
 32 93  1  0
 32 94  1  0
 32 95  1  0
 33 96  1  0
 33 97  1  0
 33 98  1  0
M  END


  Mrv1533004241508582D          

 47 52  0  0  0  0            999 V2000
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4720  -12.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3315  -12.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9959  -13.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1754  -13.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3365  -13.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7088  -11.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3215  -11.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1384  -12.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4740  -12.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2945  -12.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4660  -12.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7515  -13.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6653  -14.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8465  -11.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0180  -10.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6311  -11.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3905  -10.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1938  -11.8234    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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146338

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4(C)C3=CCC2C1(C)C)C1CC(OC1O)C1OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O5/c1-9-10-11-12-13-14-15-16-17-18-35(43)46-34-23-24-40(6)30-22-26-41(7)29(28-27-32(45-37(28)44)36-39(4,5)47-36)21-25-42(41,8)31(30)19-20-33(40)38(34,2)3/h19,28-30,32-34,36-37,44H,9-18,20-27H2,1-8H3

> <INCHI_KEY>
JHSSCENGLBBTME-UHFFFAOYSA-N

> <FORMULA>
C42H70O5

> <MOLECULAR_WEIGHT>
655.017

> <EXACT_MASS>
654.522325354

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
82.07708843272954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl dodecanoate

> <ALOGPS_LOGP>
8.92

> <JCHEM_LOGP>
10.163874753666665

> <ALOGPS_LOGS>
-7.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.165187649829118

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9945156609376204

> <JCHEM_POLAR_SURFACE_AREA>
68.29

> <JCHEM_REFRACTIVITY>
189.62439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.005 -20.790   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      21.339 -18.480   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.674 -20.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.341 -23.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.748 -22.474   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.485 -24.130   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.859 -25.537   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.327 -25.376   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.761 -24.775   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.856 -22.096   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.133 -20.844   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.992 -23.810   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.618 -22.403   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      34.150 -22.564   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      34.470 -24.071   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      33.136 -24.841   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      32.975 -26.372   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      35.180 -21.420   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      35.500 -19.914   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      36.645 -20.944   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      38.062 -20.342   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      37.695 -22.070   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                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   33                                             
CONECT   19   18                                                            
CONECT   20   18   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   28                                             
CONECT   24   23                                                            
CONECT   25   23   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   20   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   18   34                                                  
CONECT   34   33   15   35   36                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   25   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   37   42                                                  
CONECT   42   41                                                            
CONECT   43   39   44   45                                                  
CONECT   44   43   45                                                       
CONECT   45   44   43   46   47                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
14-[5-(3,3-Dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-9-en-5-yl dodecanoic acid	Generator
14-[5-(3,3-Dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl dodecanoic acid	Generator

Chemical Formula

C₄₂H₇₀O₅

Average Mass

655.0170 Da

Monoisotopic Mass

654.52233 Da

IUPAC Name

14-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl dodecanoate

Traditional Name

14-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl dodecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4(C)C3=CCC2C1(C)C)C1CC(OC1O)C1OC1(C)C

InChI Identifier

InChI=1S/C42H70O5/c1-9-10-11-12-13-14-15-16-17-18-35(43)46-34-23-24-40(6)30-22-26-41(7)29(28-27-32(45-37(28)44)36-39(4,5)47-36)21-25-42(41,8)31(30)19-20-33(40)38(34,2)3/h19,28-30,32-34,36-37,44H,9-18,20-27H2,1-8H3

InChI Key

JHSSCENGLBBTME-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
Melia azedarach	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cholestane-skeleton
Steroid ester
Delta-7-steroid
Steroid
Tetrahydrofuran
Carboxylic acid ester
Hemiacetal
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	8.92	ALOGPS
logP	10.16	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.29 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	189.62 m³·mol⁻¹	ChemAxon
Polarizability	82.08 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl dodecanoate (NP0146338)

MOL for NP0146338 (1-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl dodecanoate)

3D MOL for NP0146338 (1-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl dodecanoate)

3D SDF for NP0146338 (1-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl dodecanoate)

3D-SDF for NP0146338 (1-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl dodecanoate)

PDB for NP0146338 (1-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl dodecanoate)

3D PDB for NP0146338 (1-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl dodecanoate)

SMILES for NP0146338 (1-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl dodecanoate)

INCHI for NP0146338 (1-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl dodecanoate)

Structure for NP0146338 (1-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl dodecanoate)

3D Structure for NP0146338 (1-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl dodecanoate)