NP-MRD: Showing NP-Card for (1s,2r,4s,7s,8s,11r,12r,13r,18r,20r)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-5,15,19-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl acetate (NP0273622)

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Record Information

Version

2.0

Created at

2022-09-08 20:43:43 UTC

Updated at

2022-09-08 20:43:43 UTC

NP-MRD ID

NP0273622

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4s,7s,8s,11r,12r,13r,18r,20r)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-5,15,19-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl acetate

Description

(1S,2R,4S,7R,8S,11R,12R,13R,18R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-5,15,19-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]Icosan-13-yl acetate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. (1s,2r,4s,7s,8s,11r,12r,13r,18r,20r)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-5,15,19-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl acetate is found in Citrus reticulata. Based on a literature review very few articles have been published on (1S,2R,4S,7R,8S,11R,12R,13R,18R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-5,15,19-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]Icosan-13-yl acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309082222432D          

 38 43  0  0  1  0            999 V2000
    3.6756   -2.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288   -1.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076   -1.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -0.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9571   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3143   -0.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270    0.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725    2.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474    1.0746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3999    1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    1.5263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0442    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309    0.7435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2508    1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784    0.1264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6176   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -0.2047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0012   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -0.3702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1929   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729   -1.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -2.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -2.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    0.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    1.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    1.1952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7835    1.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.5780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6866    0.2919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3681   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  1  0  0  0
 34 36  1  0  0  0  0
 23 36  1  0  0  0  0
 18 36  1  0  0  0  0
 20 37  1  0  0  0  0
  5 37  1  0  0  0  0
 13 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END


  Mrv1652309082222432D          

 38 43  0  0  1  0            999 V2000
    3.6756   -2.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288   -1.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076   -1.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -0.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9571   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3143   -0.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270    0.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725    2.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474    1.0746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3999    1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    1.5263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0442    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309    0.7435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2508    1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784    0.1264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6176   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -0.2047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0012   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -0.3702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1929   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729   -1.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -2.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -2.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    0.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    1.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    1.1952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7835    1.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.5780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6866    0.2919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3681   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  1  0  0  0
 34 36  1  0  0  0  0
 23 36  1  0  0  0  0
 18 36  1  0  0  0  0
 20 37  1  0  0  0  0
  5 37  1  0  0  0  0
 13 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0273622

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@@H]2C(=O)[C@H](O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)C3=COC=C3)[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O10/c1-13(29)35-16-11-17(30)37-24(2,3)19-18(31)20(32)27(6)15(26(16,19)5)7-9-25(4)21(14-8-10-34-12-14)36-23(33)22-28(25,27)38-22/h8,10,12,15-16,19-22,32H,7,9,11H2,1-6H3/t15-,16-,19+,20+,21+,22-,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
YPHAJDCSYYPMSC-JQKCDADCSA-N

> <FORMULA>
C28H34O10

> <MOLECULAR_WEIGHT>
530.57

> <EXACT_MASS>
530.215197295

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
53.2445377600319

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,7R,8S,11R,12R,13R,18R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-5,15,19-trioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icosan-13-yl acetate

> <JCHEM_LOGP>
2.124212223

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.985501430930196

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.85837260878153

> <JCHEM_PKA_STRONGEST_BASIC>
-2.872660803615556

> <JCHEM_POLAR_SURFACE_AREA>
141.87000000000003

> <JCHEM_REFRACTIVITY>
126.84139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,7R,8S,11R,12R,13R,18R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-5,15,19-trioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icosan-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       6.861  -4.729   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.661  -3.413   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.200  -3.448   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.921  -2.063   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.720  -0.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.253  -0.896   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.326   0.209   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.787  -0.278   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      10.130   1.737   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.814   2.536   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.887   3.641   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.975   3.828   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.368   2.006   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.346   3.158   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.833   4.619   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.838   2.849   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.816   4.001   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.351   1.388   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.201   2.921   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.373   0.236   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.886  -1.225   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.378  -1.534   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.356  -0.382   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.869  -1.843   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.847  -0.691   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.360  -2.152   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.256  -3.405   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.342  -4.644   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.119  -4.157   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.108  -2.617   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.175   0.461   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.312   1.922   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.710   3.074   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.820   2.231   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.329   2.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.842   1.079   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.882   0.545   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.287  -0.876   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14   37                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   36                                             
CONECT   19   18                                                            
CONECT   20   18   21   37                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   36                                             
CONECT   24   23                                                            
CONECT   25   23   26   31                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26                                                       
CONECT   31   25   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34   36                                                       
CONECT   36   35   34   23   18                                             
CONECT   37   20    5   13   38                                             
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,4S,7R,8S,11R,12R,13R,18R,20R)-7-(Furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-5,15,19-trioxo-3,6,16-trioxapentacyclo[9.9.0.0,.0,.0,]icosan-13-yl acetic acid	Generator

Chemical Formula

C₂₈H₃₄O₁₀

Average Mass

530.5700 Da

Monoisotopic Mass

530.21520 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@@H]2C(=O)[C@H](O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)C3=COC=C3)[C@@]12C

InChI Identifier

InChI=1S/C28H34O10/c1-13(29)35-16-11-17(30)37-24(2,3)19-18(31)20(32)27(6)15(26(16,19)5)7-9-25(4)21(14-8-10-34-12-14)36-23(33)22-28(25,27)38-22/h8,10,12,15-16,19-22,32H,7,9,11H2,1-6H3/t15-,16-,19+,20+,21+,22-,25+,26+,27+,28-/m1/s1

InChI Key

YPHAJDCSYYPMSC-JQKCDADCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Citrus reticulata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Caprolactone
1,4-dioxepane
Delta valerolactone
Dioxepane
Oxepane
Delta_valerolactone
Pyran
Oxane
Cyclic alcohol
Heteroaromatic compound
Furan
Carboxylic acid ester
Secondary alcohol
Ketone
Lactone
Ether
Oxirane
Organoheterocyclic compound
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

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

163193926

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4s,7s,8s,11r,12r,13r,18r,20r)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-5,15,19-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl acetate (NP0273622)

MOL for NP0273622 ((1s,2r,4s,7s,8s,11r,12r,13r,18r,20r)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-5,15,19-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl acetate)

3D MOL for NP0273622 ((1s,2r,4s,7s,8s,11r,12r,13r,18r,20r)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-5,15,19-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl acetate)

3D SDF for NP0273622 ((1s,2r,4s,7s,8s,11r,12r,13r,18r,20r)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-5,15,19-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl acetate)

3D-SDF for NP0273622 ((1s,2r,4s,7s,8s,11r,12r,13r,18r,20r)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-5,15,19-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl acetate)

PDB for NP0273622 ((1s,2r,4s,7s,8s,11r,12r,13r,18r,20r)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-5,15,19-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl acetate)

3D PDB for NP0273622 ((1s,2r,4s,7s,8s,11r,12r,13r,18r,20r)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-5,15,19-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl acetate)

SMILES for NP0273622 ((1s,2r,4s,7s,8s,11r,12r,13r,18r,20r)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-5,15,19-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl acetate)

INCHI for NP0273622 ((1s,2r,4s,7s,8s,11r,12r,13r,18r,20r)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-5,15,19-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl acetate)

Structure for NP0273622 ((1s,2r,4s,7s,8s,11r,12r,13r,18r,20r)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-5,15,19-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl acetate)

3D Structure for NP0273622 ((1s,2r,4s,7s,8s,11r,12r,13r,18r,20r)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-5,15,19-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl acetate)