NP-MRD: Showing NP-Card for (1s,2s,4s,5r,6r,7s,8r,9r,12r)-4,5-bis(benzoyloxy)-2,8-dihydroxy-2,6,10,10-tetramethyl-7-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl furan-3-carboxylate (NP0197811)

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Record Information

Version

2.0

Created at

2022-09-04 16:08:37 UTC

Updated at

2022-09-04 16:08:37 UTC

NP-MRD ID

NP0197811

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4s,5r,6r,7s,8r,9r,12r)-4,5-bis(benzoyloxy)-2,8-dihydroxy-2,6,10,10-tetramethyl-7-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl furan-3-carboxylate

Description

Celaglaupin belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene). (1s,2s,4s,5r,6r,7s,8r,9r,12r)-4,5-bis(benzoyloxy)-2,8-dihydroxy-2,6,10,10-tetramethyl-7-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl furan-3-carboxylate is found in Celastrus glaucophyllus. (1s,2s,4s,5r,6r,7s,8r,9r,12r)-4,5-bis(benzoyloxy)-2,8-dihydroxy-2,6,10,10-tetramethyl-7-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl furan-3-carboxylate was first documented in 1991 (PMID: 17226184). Based on a literature review very few articles have been published on Celaglaupin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042218082D          

 51 56  0  0  1  0            999 V2000
    0.5141   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905   -3.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -2.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924   -2.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -1.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -0.0653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7712   -0.0260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0025    0.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    0.7404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0239    1.0790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2793    0.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -1.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -1.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641   -1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    1.4770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9217    2.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    1.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725    2.1345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7030    2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    2.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470    1.3034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1019    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655    2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    3.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177    1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9979    2.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2115    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6282    0.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728    0.6245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6893    0.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830    0.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -1.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5057   -2.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634   -2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0939   -2.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    0.6977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5773    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  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  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  6  0  0  0
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 40 50  1  0  0  0  0
  8 50  1  0  0  0  0
 21 50  1  0  0  0  0
 50 51  1  6  0  0  0
M  END

     RDKit          3D

 95100  0  0  0  0  0  0  0  0999 V2000
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   -3.7706    5.6928   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430    6.6284   -1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2096    5.9707   -2.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4239    1.9151    0.5828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0518    2.2366    1.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
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 46 47  2  0
 47 48  1  0
 48 49  2  0
 40 50  1  0
 50 51  1  6
 50  8  1  0
 23 11  1  0
 39 34  1  0
 49 44  1  0
 17 16  1  0
 50 21  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  6
  4 58  1  0
  4 59  1  0
  4 60  1  0
  8 61  1  1
  9 62  1  1
 10 63  1  0
 11 64  1  1
 12 65  1  6
 20 68  1  0
 18 67  1  0
 17 66  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  1
 35 82  1  0
 36 83  1  0
 37 84  1  0
 38 85  1  0
 39 86  1  0
 40 87  1  1
 45 88  1  0
 46 89  1  0
 47 90  1  0
 48 91  1  0
 49 92  1  0
 51 93  1  0
 51 94  1  0
 51 95  1  0
M  END


  Mrv1652309042218082D          

 51 56  0  0  1  0            999 V2000
    0.5141   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905   -3.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -2.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924   -2.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -1.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -0.0653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7712   -0.0260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0025    0.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    0.7404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0239    1.0790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2793    0.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -1.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -1.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641   -1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    1.4770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9217    2.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    1.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725    2.1345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7030    2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    2.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470    1.3034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1019    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655    2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    3.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177    1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9979    2.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2115    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6282    0.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728    0.6245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6893    0.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830    0.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -1.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3783   -1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057   -2.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634   -2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0939   -2.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    0.6977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5773    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  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  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 40 50  1  0  0  0  0
  8 50  1  0  0  0  0
 21 50  1  0  0  0  0
 50 51  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0197811

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)O[C@@H]1[C@H](O)[C@@H]2[C@@H](OC(=O)C3=COC=C3)[C@]3(OC2(C)C)[C@@](C)(O)C[C@H](OC(=O)C2=CC=CC=C2)[C@H](OC(=O)C2=CC=CC=C2)[C@@]13C

> <INCHI_IDENTIFIER>
InChI=1S/C39H44O12/c1-7-22(2)32(41)50-31-28(40)27-30(49-35(44)25-18-19-46-21-25)39(51-36(27,3)4)37(5,45)20-26(47-33(42)23-14-10-8-11-15-23)29(38(31,39)6)48-34(43)24-16-12-9-13-17-24/h8-19,21-22,26-31,40,45H,7,20H2,1-6H3/t22?,26-,27+,28+,29-,30+,31+,37-,38-,39-/m0/s1

> <INCHI_KEY>
XHIFLJAPZSCIEQ-DMFUPTNHSA-N

> <FORMULA>
C39H44O12

> <MOLECULAR_WEIGHT>
704.769

> <EXACT_MASS>
704.283276857

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
72.5601289257936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5R,6R,7S,8R,9R,12R)-4,5-bis(benzoyloxy)-2,8-dihydroxy-2,6,10,10-tetramethyl-7-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl furan-3-carboxylate

> <JCHEM_LOGP>
6.099301685333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.001618430987431

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.397579946412218

> <JCHEM_PKA_STRONGEST_BASIC>
-3.052536740128442

> <JCHEM_POLAR_SURFACE_AREA>
168.03

> <JCHEM_REFRACTIVITY>
179.59869999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5R,6R,7S,8R,9R,12R)-4,5-bis(benzoyloxy)-2,8-dihydroxy-2,6,10,10-tetramethyl-7-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl furan-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.960  -8.616   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.916  -6.974   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.460  -5.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.188  -5.547   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.571  -4.058   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.532  -5.473   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.188  -2.119   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.034  -0.122   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.439  -0.048   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.005   0.042   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.681   1.382   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.911   2.014   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.388   0.477   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.951  -1.210   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.181  -2.856   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.437  -1.517   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.756  -0.543   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.050  -1.377   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.657  -2.866   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.120  -2.953   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.041   2.757   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.721   3.793   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.320   2.957   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.571   4.333   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.316   2.819   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.055   3.984   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.179   5.372   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.723   5.501   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.606   3.842   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.248   2.433   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.657   3.330   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.082   4.159   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.981   5.751   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.486   3.333   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.575   4.422   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.063   4.024   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.461   2.536   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.373   1.447   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.885   1.846   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.363   1.166   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.887   0.557   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.208  -0.358   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.488   0.331   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.603  -1.888   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.039  -2.443   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.277  -3.964   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.078  -4.931   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.642  -4.376   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.404  -2.854   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.812   1.302   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.811   0.120   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   50                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   23                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16                                                       
CONECT   21   12   22   26   50                                             
CONECT   22   21   23                                                       
CONECT   23   22   11   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   40                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   30   41   50                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   40    8   21   51                                             
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₄O₁₂

Average Mass

704.7690 Da

Monoisotopic Mass

704.28328 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)O[C@@H]1[C@H](O)[C@@H]2[C@@H](OC(=O)C3=COC=C3)[C@]3(OC2(C)C)[C@@](C)(O)C[C@H](OC(=O)C2=CC=CC=C2)[C@H](OC(=O)C2=CC=CC=C2)[C@@]13C

InChI Identifier

InChI=1S/C39H44O12/c1-7-22(2)32(41)50-31-28(40)27-30(49-35(44)25-18-19-46-21-25)39(51-36(27,3)4)37(5,45)20-26(47-33(42)23-14-10-8-11-15-23)29(38(31,39)6)48-34(43)24-16-12-9-13-17-24/h8-19,21-22,26-31,40,45H,7,20H2,1-6H3/t22?,26-,27+,28+,29-,30+,31+,37-,38-,39-/m0/s1

InChI Key

XHIFLJAPZSCIEQ-DMFUPTNHSA-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
Celastrus glaucophyllus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Agarofurans

Alternative Parents

Substituents

Agarofuran
Tetracarboxylic acid or derivatives
Benzoate ester
Furoic acid ester
Benzoic acid or derivatives
Furoic acid or derivatives
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Benzoyl
Oxepane
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Cyclitol or derivatives
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Furan
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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

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

101624013

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jikai L, Dagang W, Zhongjian J, Jun Z, Ziqing Z: Two New Sesquiterpene Esters from Celastrus glaucophyllus. Planta Med. 1991 Oct;57(5):475-7. doi: 10.1055/s-2006-960175. [PubMed:17226184 ]
LOTUS database [Link]

Showing NP-Card for (1s,2s,4s,5r,6r,7s,8r,9r,12r)-4,5-bis(benzoyloxy)-2,8-dihydroxy-2,6,10,10-tetramethyl-7-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl furan-3-carboxylate (NP0197811)

MOL for NP0197811 ((1s,2s,4s,5r,6r,7s,8r,9r,12r)-4,5-bis(benzoyloxy)-2,8-dihydroxy-2,6,10,10-tetramethyl-7-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl furan-3-carboxylate)

3D MOL for NP0197811 ((1s,2s,4s,5r,6r,7s,8r,9r,12r)-4,5-bis(benzoyloxy)-2,8-dihydroxy-2,6,10,10-tetramethyl-7-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl furan-3-carboxylate)

3D SDF for NP0197811 ((1s,2s,4s,5r,6r,7s,8r,9r,12r)-4,5-bis(benzoyloxy)-2,8-dihydroxy-2,6,10,10-tetramethyl-7-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl furan-3-carboxylate)

3D-SDF for NP0197811 ((1s,2s,4s,5r,6r,7s,8r,9r,12r)-4,5-bis(benzoyloxy)-2,8-dihydroxy-2,6,10,10-tetramethyl-7-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl furan-3-carboxylate)

PDB for NP0197811 ((1s,2s,4s,5r,6r,7s,8r,9r,12r)-4,5-bis(benzoyloxy)-2,8-dihydroxy-2,6,10,10-tetramethyl-7-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl furan-3-carboxylate)

3D PDB for NP0197811 ((1s,2s,4s,5r,6r,7s,8r,9r,12r)-4,5-bis(benzoyloxy)-2,8-dihydroxy-2,6,10,10-tetramethyl-7-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl furan-3-carboxylate)

SMILES for NP0197811 ((1s,2s,4s,5r,6r,7s,8r,9r,12r)-4,5-bis(benzoyloxy)-2,8-dihydroxy-2,6,10,10-tetramethyl-7-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl furan-3-carboxylate)

INCHI for NP0197811 ((1s,2s,4s,5r,6r,7s,8r,9r,12r)-4,5-bis(benzoyloxy)-2,8-dihydroxy-2,6,10,10-tetramethyl-7-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl furan-3-carboxylate)

Structure for NP0197811 ((1s,2s,4s,5r,6r,7s,8r,9r,12r)-4,5-bis(benzoyloxy)-2,8-dihydroxy-2,6,10,10-tetramethyl-7-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl furan-3-carboxylate)

3D Structure for NP0197811 ((1s,2s,4s,5r,6r,7s,8r,9r,12r)-4,5-bis(benzoyloxy)-2,8-dihydroxy-2,6,10,10-tetramethyl-7-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl furan-3-carboxylate)