NP-MRD: Showing NP-Card for 4,9-bis(acetyloxy)-3-(benzoyloxy)-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadecan-17-yl benzoate (NP0180770)

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Record Information

Version

2.0

Created at

2022-09-03 19:10:53 UTC

Updated at

2022-09-03 19:10:53 UTC

NP-MRD ID

NP0180770

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,9-bis(acetyloxy)-3-(benzoyloxy)-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadecan-17-yl benzoate

Description

4,9-Bis(acetyloxy)-3-(benzoyloxy)-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]Heptadecan-17-yl benzoate belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 4,9-Bis(acetyloxy)-3-(benzoyloxy)-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]Heptadecan-17-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161522302D          

 50 55  0  0  0  0            999 V2000
    1.0235   -5.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160   -5.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -4.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -3.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302   -2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -3.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -1.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -0.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    0.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296    0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493    1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    2.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    1.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -2.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    0.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184   -0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529    0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2247   -0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -1.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -1.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099   -1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7875   -2.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -2.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -3.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -3.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993   -3.9048    0.0000 O   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
  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
  8 10  1  0  0  0  0
  8 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
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 18 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 49  1  0  0  0  0
 30 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

 94 99  0  0  0  0  0  0  0  0999 V2000
   -2.4545    6.2282    2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892    5.0896    1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8262    3.0335    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7019    0.9136   -2.0124 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0150   -0.4789   -0.7792 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0459   -0.6424    0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2902   -2.0410    1.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   -1.0384    2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -1.3178    3.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3576   -3.5765    3.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1659    0.7673   -0.4639 C   0  0  2  0  0  0  0  0  0  0  0  0
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 11 64  1  1
 12 65  1  0
 13 66  1  6
 16 67  1  0
 16 68  1  0
 16 69  1  0
 18 70  1  6
 23 71  1  0
 24 72  1  0
 25 73  1  0
 26 74  1  0
 27 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  1
 31 80  1  1
 36 81  1  0
 37 82  1  0
 38 83  1  0
 39 84  1  0
 40 85  1  0
 41 86  1  6
 42 87  1  6
 43 88  1  0
 44 89  1  0
 44 90  1  0
 47 91  1  0
 47 92  1  0
 47 93  1  0
 50 94  1  0
M  END


  Mrv1533004161522302D          

 50 55  0  0  0  0            999 V2000
    1.0235   -5.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160   -5.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -4.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -3.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302   -2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -3.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -1.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -0.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    0.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296    0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493    1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    2.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    1.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -2.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    0.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184   -0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529    0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2247   -0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -1.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -1.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099   -1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -2.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -2.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -3.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -3.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993   -3.9048    0.0000 O   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
  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
  8 10  1  0  0  0  0
  8 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
 15 16  2  0  0  0  0
 15 17  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  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 18 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 49  1  0  0  0  0
 30 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0180770

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC2C(C)(C)C(O)C(OC(C)=O)C(OC(=O)C3=CC=CC=C3)C2(C)C2C(OC(=O)C3=CC=CC=C3)C3C(O)COC3(C)OC12O

> <INCHI_IDENTIFIER>
InChI=1S/C37H44O13/c1-19(38)46-25-17-24-34(3,4)30(41)28(47-20(2)39)31(49-33(43)22-15-11-8-12-16-22)35(24,5)29-27(48-32(42)21-13-9-7-10-14-21)26-23(40)18-45-36(26,6)50-37(25,29)44/h7-16,23-31,40-41,44H,17-18H2,1-6H3

> <INCHI_KEY>
GXKFNMIKBKSMLQ-UHFFFAOYSA-N

> <FORMULA>
C37H44O13

> <MOLECULAR_WEIGHT>
696.746

> <EXACT_MASS>
696.278191477

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
70.61628287802488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,9-bis(acetyloxy)-17-(benzoyloxy)-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadecan-3-yl benzoate

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
4.283236727999998

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.462842104031246

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.754088457084388

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2754907177726267

> <JCHEM_POLAR_SURFACE_AREA>
184.35

> <JCHEM_REFRACTIVITY>
172.0325

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,9-bis(acetyloxy)-17-(benzoyloxy)-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadecan-3-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.911  -9.372   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.427  -9.644   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.950 -11.092   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.419  -8.466   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.896  -7.018   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.380  -6.747   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.857  -5.298   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.341  -5.027   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.176  -5.291   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.337  -6.567   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.182  -3.579   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.698  -3.308   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.810  -2.402   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.287  -0.953   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.229  -0.682   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.221  -1.859   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.752   0.766   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.326  -2.673   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.319  -1.495   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.796  -0.047   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.280   0.224   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.789   1.130   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.265   2.579   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.258   3.756   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.774   3.485   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.297   2.037   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.305   0.859   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.850  -4.121   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.842  -2.944   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.366  -4.392   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.358  -3.215   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.835  -1.766   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.415  -0.340   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.280   0.935   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.941  -0.129   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.521   1.297   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.047   1.508   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.992   0.292   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.412  -1.134   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.886  -1.345   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.874  -3.486   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.090  -2.541   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.538  -2.017   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.365  -3.405   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.937  -4.884   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.398  -4.934   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.069  -6.320   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.405  -6.112   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.889  -5.841   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.412  -7.289   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   49                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   28                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   18    7   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31   49                                                  
CONECT   31   30   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   31   42   46                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48    5   30   50                                             
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Value	Source
4,9-Bis(acetyloxy)-3-(benzoyloxy)-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.0,.0,]heptadecan-17-yl benzoic acid	Generator
4,9-Bis(acetyloxy)-3-(benzoyloxy)-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadecan-17-yl benzoic acid	Generator

Chemical Formula

C₃₇H₄₄O₁₃

Average Mass

696.7460 Da

Monoisotopic Mass

696.27819 Da

IUPAC Name

4,9-bis(acetyloxy)-17-(benzoyloxy)-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadecan-3-yl benzoate

Traditional Name

4,9-bis(acetyloxy)-17-(benzoyloxy)-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadecan-3-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC2C(C)(C)C(O)C(OC(C)=O)C(OC(=O)C3=CC=CC=C3)C2(C)C2C(OC(=O)C3=CC=CC=C3)C3C(O)COC3(C)OC12O

InChI Identifier

InChI=1S/C37H44O13/c1-19(38)46-25-17-24-34(3,4)30(41)28(47-20(2)39)31(49-33(43)22-15-11-8-12-16-22)35(24,5)29-27(48-32(42)21-13-9-7-10-14-21)26-23(40)18-45-36(26,6)50-37(25,29)44/h7-16,23-31,40-41,44H,17-18H2,1-6H3

InChI Key

GXKFNMIKBKSMLQ-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Tetracarboxylic acid or derivatives
Benzoate ester
Naphthalene
Benzoic acid or derivatives
Furopyran
Benzoyl
Ketal
Cyclitol or derivatives
Benzenoid
Pyran
Monocyclic benzene moiety
Oxane
Tetrahydrofuran
Furan
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Oxacycle
Polyol
Acetal
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
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	2.92	ALOGPS
logP	4.28	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	10.75	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	184.35 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	172.03 m³·mol⁻¹	ChemAxon
Polarizability	70.62 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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 4,9-bis(acetyloxy)-3-(benzoyloxy)-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadecan-17-yl benzoate (NP0180770)

MOL for NP0180770 (4,9-bis(acetyloxy)-3-(benzoyloxy)-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadecan-17-yl benzoate)

3D MOL for NP0180770 (4,9-bis(acetyloxy)-3-(benzoyloxy)-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadecan-17-yl benzoate)

3D SDF for NP0180770 (4,9-bis(acetyloxy)-3-(benzoyloxy)-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadecan-17-yl benzoate)

3D-SDF for NP0180770 (4,9-bis(acetyloxy)-3-(benzoyloxy)-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadecan-17-yl benzoate)

PDB for NP0180770 (4,9-bis(acetyloxy)-3-(benzoyloxy)-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadecan-17-yl benzoate)

3D PDB for NP0180770 (4,9-bis(acetyloxy)-3-(benzoyloxy)-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadecan-17-yl benzoate)

SMILES for NP0180770 (4,9-bis(acetyloxy)-3-(benzoyloxy)-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadecan-17-yl benzoate)

INCHI for NP0180770 (4,9-bis(acetyloxy)-3-(benzoyloxy)-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadecan-17-yl benzoate)

Structure for NP0180770 (4,9-bis(acetyloxy)-3-(benzoyloxy)-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadecan-17-yl benzoate)

3D Structure for NP0180770 (4,9-bis(acetyloxy)-3-(benzoyloxy)-5,10,15-trihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadecan-17-yl benzoate)