NP-MRD: Showing NP-Card for methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-11-carboxylate (NP0307616)

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Record Information

Version

2.0

Created at

2022-09-11 00:51:48 UTC

Updated at

2022-09-11 00:51:48 UTC

NP-MRD ID

NP0307616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-11-carboxylate

Description

Methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]Dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]Pentadecane-11-carboxylate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-11-carboxylate is found in Azadirachta indica. Methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]Dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]Pentadecane-11-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191515252D          

 47 54  0  0  0  0            999 V2000
    0.0195   -1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471   -1.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476   -2.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -2.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -0.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    1.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936    0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203    0.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707   -1.0472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211   -2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968   -2.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974   -3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222   -3.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730   -4.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952   -1.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958   -2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207   -2.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -2.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720   -3.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477   -4.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466   -2.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    1.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    2.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185    2.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451    2.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954    3.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141    3.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    4.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    4.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249    3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    3.7586    0.0000 O   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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  4  0  0  0
 29 32  1  0  0  0  0
 18 33  1  0  0  0  0
  5 33  1  0  0  0  0
  8 33  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 38 46  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

 89 96  0  0  0  0  0  0  0  0999 V2000
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 45 87  1  0
  8 55  1  6
  9 56  1  0
  9 57  1  0
 10 58  1  1
 13 59  1  0
 13 60  1  0
 13 61  1  0
  4 52  1  0
  4 53  1  0
  4 54  1  0
  2 51  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
M  END


  Mrv1533004191515252D          

 47 54  0  0  0  0            999 V2000
    0.0195   -1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471   -1.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476   -2.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -2.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -0.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    1.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936    0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203    0.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707   -1.0472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211   -2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968   -2.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974   -3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222   -3.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730   -4.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952   -1.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958   -2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207   -2.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -2.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720   -3.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477   -4.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466   -2.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    1.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    2.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185    2.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451    2.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954    3.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141    3.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    4.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    4.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249    3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    3.7586    0.0000 O   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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  4  0  0  0
 29 32  1  0  0  0  0
 18 33  1  0  0  0  0
  5 33  1  0  0  0  0
  8 33  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 38 46  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0307616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C12COC3C1C1(COC(O)C1C(C)(C3O)C13OC1(C)C1CC3OC3OC=CC13O)C(CC2OC(C)=O)OC(=O)C(C)=CC

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O14/c1-7-14(2)24(36)45-17-11-18(44-15(3)34)31(26(38)40-6)13-42-20-21(31)30(17)12-43-25(37)22(30)28(4,23(20)35)33-19-10-16(29(33,5)47-33)32(39)8-9-41-27(32)46-19/h7-9,16-23,25,27,35,37,39H,10-13H2,1-6H3

> <INCHI_KEY>
ILMJTWSQVCYIKY-UHFFFAOYSA-N

> <FORMULA>
C33H42O14

> <MOLECULAR_WEIGHT>
662.685

> <EXACT_MASS>
662.257456032

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
65.80812748426966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-11-carboxylate

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
-0.2947236553333338

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.494564003896155

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.895265774201953

> <JCHEM_PKA_STRONGEST_BASIC>
-3.395494254608005

> <JCHEM_POLAR_SURFACE_AREA>
189.04

> <JCHEM_REFRACTIVITY>
155.12740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-11-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       0.036  -1.947   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.461  -3.427   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.956  -3.799   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.380  -5.280   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.025  -2.691   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.372  -1.848   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.558  -0.319   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.069  -0.024   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.862   1.296   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.114   2.643   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.401   1.271   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.857   1.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.149  -0.076   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.650  -0.421   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.811   0.590   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.785  -1.955   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.525  -2.406   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.357  -1.396   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.105  -2.743   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.313  -4.063   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.773  -4.038   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.981  -5.358   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.728  -6.705   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.268  -6.730   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.936  -8.025   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.644  -2.768   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.392  -4.114   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.932  -4.140   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.600  -5.435   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.348  -6.781   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.556  -8.102   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.060  -5.410   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.817  -1.371   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.159   2.792   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.661   2.436   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.102   3.912   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.598   4.242   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.319   5.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.821   4.475   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.694   2.919   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.551   4.199   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.085   5.667   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.053   6.864   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.213   8.155   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.726   7.755   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.647   6.217   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.330   7.016   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   21   33                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   33                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   34                                             
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19   33                                             
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20    5   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   19   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29                                                            
CONECT   33   18    5    8                                                  
CONECT   34   11   35   36   40                                             
CONECT   35   34   36                                                       
CONECT   36   35   34   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   34   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   38   42   47                                             
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  108    0
END

View in JSmol

Synonyms

Value	Source
Methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0,.0,]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0,.0,]pentadecane-11-carboxylic acid	Generator
Methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-11-carboxylic acid	Generator

Chemical Formula

C₃₃H₄₂O₁₄

Average Mass

662.6850 Da

Monoisotopic Mass

662.25746 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C12COC3C1C1(COC(O)C1C(C)(C3O)C13OC1(C)C1CC3OC3OC=CC13O)C(CC2OC(C)=O)OC(=O)C(C)=CC

InChI Identifier

InChI=1S/C33H42O14/c1-7-14(2)24(36)45-17-11-18(44-15(3)34)31(26(38)40-6)13-42-20-21(31)30(17)12-43-25(37)22(30)28(4,23(20)35)33-19-10-16(29(33,5)47-33)32(39)8-9-41-27(32)46-19/h7-9,16-23,25,27,35,37,39H,10-13H2,1-6H3

InChI Key

ILMJTWSQVCYIKY-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
Azadirachta indica	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Prezizaane sesquiterpenoid
Sesquiterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
1,3-dioxepane
Carboxylic acid orthoester
Dioxepane
Oxepane
Ortho ester
Monocyclic benzene moiety
Benzenoid
Oxane
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Orthocarboxylic acid derivative
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Primary alcohol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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
logP	1.19	ALOGPS
logP	-0.29	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	189.04 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	155.13 m³·mol⁻¹	ChemAxon
Polarizability	65.81 Å³	ChemAxon
Number of Rings	8	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

73310427

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-11-carboxylate (NP0307616)

MOL for NP0307616 (methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-11-carboxylate)

3D MOL for NP0307616 (methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-11-carboxylate)

3D SDF for NP0307616 (methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-11-carboxylate)

3D-SDF for NP0307616 (methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-11-carboxylate)

PDB for NP0307616 (methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-11-carboxylate)

3D PDB for NP0307616 (methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-11-carboxylate)

SMILES for NP0307616 (methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-11-carboxylate)

INCHI for NP0307616 (methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-11-carboxylate)

Structure for NP0307616 (methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-11-carboxylate)

3D Structure for NP0307616 (methyl 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-14-[(2-methylbut-2-enoyl)oxy]-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-11-carboxylate)