NP-MRD: Showing NP-Card for methyl 4-{9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0²,⁷.0³,¹⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate (NP0322213)

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Record Information

Version

2.0

Created at

2022-09-12 00:51:34 UTC

Updated at

2022-09-12 00:51:35 UTC

NP-MRD ID

NP0322213

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4-{9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0²,⁷.0³,¹⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate

Description

Methyl 4-{9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0²,⁷.0³,¹⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl}pentanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl 4-{9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0²,⁷.0³,¹⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate is found in Ganoderma sinense. Methyl 4-{9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0²,⁷.0³,¹⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl}pentanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171500322D          

 34 38  0  0  0  0            999 V2000
    6.2754    3.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660    3.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429    2.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904    2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148    1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729   -1.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   -0.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   -0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196   -0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990    0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281   -0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259   -1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -2.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306    1.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    0.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295    1.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    1.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    1.6020    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  2  0  0  0  0
  3  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 33  1  0  0  0  0
 13 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
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    4.9095   -2.0052    0.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8821    1.2631   -3.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381    1.4378   -1.2736 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0435    2.9264   -1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341    0.9073   -1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    0.9511   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    1.2197    1.2504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2089    2.4222    1.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877    0.7312    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954    1.2101   -0.0785 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6630    2.5549    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129    0.1755    1.7279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6997   -1.2286    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9865   -0.5628   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786    1.7140   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857    2.2263   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314    0.8898   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -0.7847    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847   -0.2824   -2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -1.1930   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    2.8750   -2.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808    3.4624   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 74  1  0
M  END


  Mrv1533004171500322D          

 34 38  0  0  0  0            999 V2000
    6.2754    3.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660    3.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429    2.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1241    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148    1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3584    1.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 33  1  0  0  0  0
 13 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322213

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC(C)C1CC(=O)C2(C)C3=C4C(O)(CC12C)C1CC(=O)C(C)(C)C(CC3O)C41C

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O6/c1-14(8-9-21(32)34-7)15-10-20(31)27(6)22-16(29)11-17-24(2,3)19(30)12-18-26(17,5)23(22)28(18,33)13-25(15,27)4/h14-18,29,33H,8-13H2,1-7H3

> <INCHI_KEY>
ZEBQFRRQMRKCDY-UHFFFAOYSA-N

> <FORMULA>
C28H40O6

> <MOLECULAR_WEIGHT>
472.622

> <EXACT_MASS>
472.282489008

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.59700785167769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-{9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0²,⁷.0³,¹⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.5670100693333326

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.671774309163194

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.895422634737628

> <JCHEM_PKA_STRONGEST_BASIC>
-2.996938715976798

> <JCHEM_POLAR_SURFACE_AREA>
100.90000000000002

> <JCHEM_REFRACTIVITY>
127.30909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-{9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0²,⁷.0³,¹⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      11.714   7.184   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.203   6.886   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.706   5.428   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.720   4.269   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.195   5.130   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.698   3.672   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.188   3.374   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.174   4.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.691   1.916   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.578   0.657   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.655  -0.576   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.109  -2.047   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.197  -0.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.336  -1.612   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.852  -0.829   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.530  -0.040   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.010  -0.018   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.492   0.402   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.799  -1.340   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.048  -2.685   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.491  -2.707   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.181  -4.084   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.677   0.021   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.309  -1.384   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.180   0.355   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.655   1.561   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.977   2.350   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.310   2.311   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.012   1.522   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.552   1.500   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.175   2.993   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.897   2.250   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.219   1.461   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.402   2.990   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   33                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   33                                             
CONECT   14   13                                                            
CONECT   15   13   16   21                                                  
CONECT   16   15   17   30                                                  
CONECT   17   16   18   19   29                                             
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   15   22                                                  
CONECT   22   21                                                            
CONECT   23   19   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   17   30                                                  
CONECT   30   29   16   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32    9   13   34                                             
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Value	Source
Methyl 4-{9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0,.0,.0,]heptadec-1(10)-en-14-yl}pentanoic acid	Generator
Methyl 4-{9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0²,⁷.0³,¹⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoic acid	Generator

Chemical Formula

C₂₈H₄₀O₆

Average Mass

472.6220 Da

Monoisotopic Mass

472.28249 Da

IUPAC Name

methyl 4-{9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0²,⁷.0³,¹⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate

Traditional Name

methyl 4-{9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0²,⁷.0³,¹⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CCC(C)C1CC(=O)C2(C)C3=C4C(O)(CC12C)C1CC(=O)C(C)(C)C(CC3O)C41C

InChI Identifier

InChI=1S/C28H40O6/c1-14(8-9-21(32)34-7)15-10-20(31)27(6)22-16(29)11-17-24(2,3)19(30)12-18-26(17,5)23(22)28(18,33)13-25(15,27)4/h14-18,29,33H,8-13H2,1-7H3

InChI Key

ZEBQFRRQMRKCDY-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
Ganoderma sinense	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
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Hydroxysteroid
11-hydroxysteroid
Steroid
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
Methyl ester
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Carboxylic acid ester
Cyclobutanol
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
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	3.44	ALOGPS
logP	2.57	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127.31 m³·mol⁻¹	ChemAxon
Polarizability	52.6 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

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

75171022

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 4-{9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0²,⁷.0³,¹⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate (NP0322213)

MOL for NP0322213 (methyl 4-{9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0²,⁷.0³,¹⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate)

3D MOL for NP0322213 (methyl 4-{9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0²,⁷.0³,¹⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate)

3D SDF for NP0322213 (methyl 4-{9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0²,⁷.0³,¹⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate)

3D-SDF for NP0322213 (methyl 4-{9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0²,⁷.0³,¹⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate)

PDB for NP0322213 (methyl 4-{9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0²,⁷.0³,¹⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate)

3D PDB for NP0322213 (methyl 4-{9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0²,⁷.0³,¹⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate)

SMILES for NP0322213 (methyl 4-{9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0²,⁷.0³,¹⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate)

INCHI for NP0322213 (methyl 4-{9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0²,⁷.0³,¹⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate)

Structure for NP0322213 (methyl 4-{9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0²,⁷.0³,¹⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate)

3D Structure for NP0322213 (methyl 4-{9,17-dihydroxy-2,6,6,11,15-pentamethyl-5,12-dioxopentacyclo[8.7.0.0²,⁷.0³,¹⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate)