NP-MRD: Showing NP-Card for (1r,2r,4r,5s,6r,7s,8s,9s,12s)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate (NP0229683)

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Record Information

Version

2.0

Created at

2022-09-06 09:51:24 UTC

Updated at

2022-09-06 09:51:24 UTC

NP-MRD ID

NP0229683

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,4r,5s,6r,7s,8s,9s,12s)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate

Description

(1R,2R,4R,5S,6R,7S,8S,9S,12S)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl furan-3-carboxylate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1r,2r,4r,5s,6r,7s,8s,9s,12s)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate is found in Tripterygium wilfordii. Based on a literature review very few articles have been published on (1R,2R,4R,5S,6R,7S,8S,9S,12S)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl furan-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062211512D          

 49 52  0  0  1  0            999 V2000
    6.0784   -2.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4119   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574   -1.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273   -1.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -0.9369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0331   -0.2371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8061    0.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    0.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    1.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537    1.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    0.5561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1641    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614    1.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -0.1234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6531    0.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -0.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    0.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -0.8122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4269   -1.5948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4762   -1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769   -2.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -1.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -3.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -3.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -1.6626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2924   -2.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2241   -4.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678   -5.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -4.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -0.9114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6416   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0151   -2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8304   -2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294   -3.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -0.5133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9712   -1.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455   -2.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -2.4650    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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
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 17 19  1  0  0  0  0
 20 17  1  6  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  2  0  0  0  0
 28 37  1  0  0  0  0
  5 37  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 20 45  1  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END

     RDKit          3D

 95 98  0  0  0  0  0  0  0  0999 V2000
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   -1.3546    1.0694    2.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3404    2.2118   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997    3.5716   -1.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    1.1666   -1.4780 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6408    0.1637   -0.3657 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1601   -1.0809   -0.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745   -1.7016   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2409   -2.9213   -2.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2568    2.2141   -2.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
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 33 32  1  0
 28 37  1  0
 43 86  1  0
 43 87  1  0
 43 88  1  0
 42 85  1  0
 44 89  1  0
 44 90  1  0
 44 91  1  0
 38 83  1  0
 38 84  1  0
  5 53  1  1
  1 50  1  0
  1 51  1  0
  1 52  1  0
  6 54  1  1
 11 58  1  0
 11 59  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  6
 45 92  1  1
 48 93  1  0
 48 94  1  0
 48 95  1  0
 21 71  1  1
 25 72  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  6
 36 82  1  0
 34 81  1  0
 33 80  1  0
  9 55  1  0
  9 56  1  0
  9 57  1  0
M  END


  Mrv1652309062211512D          

 49 52  0  0  1  0            999 V2000
    6.0784   -2.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4119   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574   -1.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273   -1.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -0.9369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0331   -0.2371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8061    0.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    0.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    1.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537    1.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    0.5561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1641    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614    1.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -0.1234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6531    0.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -0.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    0.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -0.8122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4269   -1.5948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4762   -1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769   -2.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -1.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -3.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -3.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -1.6626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2924   -2.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812   -3.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -4.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159   -4.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241   -4.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678   -5.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -4.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -0.9114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6416   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957   -2.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043   -3.4015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151   -2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8304   -2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294   -3.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -0.5133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9712   -1.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455   -2.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -2.4650    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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 17  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  2  0  0  0  0
 28 37  1  0  0  0  0
  5 37  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 20 45  1  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0229683

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](C[C@@](C)(O)[C@@]11OC(C)(C)[C@H]([C@@H]1OC(C)=O)[C@H](OC(=O)C(C)C)[C@H]2OC(=O)C1=COC=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H46O15/c1-16(2)28(38)43-15-33-25(45-19(6)36)22(44-18(5)35)13-32(10,41)34(33)26(46-20(7)37)23(31(8,9)49-34)24(47-29(39)17(3)4)27(33)48-30(40)21-11-12-42-14-21/h11-12,14,16-17,22-27,41H,13,15H2,1-10H3/t22-,23+,24+,25-,26+,27-,32-,33-,34-/m1/s1

> <INCHI_KEY>
QRUFLPVXOHVGFB-PFBWBEAZSA-N

> <FORMULA>
C34H46O15

> <MOLECULAR_WEIGHT>
694.727

> <EXACT_MASS>
694.283670781

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.1828134540226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4R,5S,6R,7S,8S,9S,12S)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-3-carboxylate

> <JCHEM_LOGP>
2.3913859329999987

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.668642508288972

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0525558031506432

> <JCHEM_POLAR_SURFACE_AREA>
200.39999999999998

> <JCHEM_REFRACTIVITY>
162.93580000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R,5S,6R,7S,8S,9S,12S)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      11.346  -4.067   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.102  -2.908   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.494  -2.069   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.264  -2.464   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.690  -1.749   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.528  -0.443   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.971   0.530   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.067   1.818   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.196   3.415   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.674   1.980   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.832   0.943   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.292   1.038   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.906   2.575   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.408   2.426   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.358  -0.230   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.086   0.855   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.668   0.065   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.087  -0.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.685   1.368   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.976  -1.516   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.664  -2.977   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.889  -3.630   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.890  -3.846   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.220  -2.937   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.911  -5.215   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.797  -6.825   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.435  -5.734   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.264  -3.104   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.279  -4.891   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.512  -6.591   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.268  -7.621   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.696  -7.588   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.152  -9.028   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.353  -9.991   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.641  -9.146   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.235  -7.661   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.118  -1.701   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.798  -2.829   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.664  -3.397   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.699  -4.788   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.528  -6.350   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.228  -5.491   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.750  -4.516   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.442  -7.138   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.242  -0.958   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.680  -2.372   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.076  -3.979   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.072  -5.508   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.678  -4.601   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   37                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   37   45                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   45                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   21   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   32                                                       
CONECT   37   28    5   15   38                                             
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   20   15   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,4R,5S,6R,7S,8S,9S,12S)-4,5,12-Tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0,]dodecan-7-yl furan-3-carboxylic acid	Generator

Chemical Formula

C₃₄H₄₆O₁₅

Average Mass

694.7270 Da

Monoisotopic Mass

694.28367 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](C[C@@](C)(O)[C@@]11OC(C)(C)[C@H]([C@@H]1OC(C)=O)[C@H](OC(=O)C(C)C)[C@H]2OC(=O)C1=COC=C1)OC(C)=O

InChI Identifier

InChI=1S/C34H46O15/c1-16(2)28(38)43-15-33-25(45-19(6)36)22(44-18(5)35)13-32(10,41)34(33)26(46-20(7)37)23(31(8,9)49-34)24(47-29(39)17(3)4)27(33)48-30(40)21-11-12-42-14-21/h11-12,14,16-17,22-27,41H,13,15H2,1-10H3/t22-,23+,24+,25-,26+,27-,32-,33-,34-/m1/s1

InChI Key

QRUFLPVXOHVGFB-PFBWBEAZSA-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
Tripterygium wilfordii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Agarofuran
Sesquiterpenoid
Furoic acid ester
Furoic acid or derivatives
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Oxepane
Cyclitol or derivatives
Cyclic alcohol
Furan
Heteroaromatic compound
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Ether
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
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	2.39	ChemAxon
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	200.4 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	162.94 m³·mol⁻¹	ChemAxon
Polarizability	69.18 Å³	ChemAxon
Number of Rings	4	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

163193230

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,4r,5s,6r,7s,8s,9s,12s)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate (NP0229683)

MOL for NP0229683 ((1r,2r,4r,5s,6r,7s,8s,9s,12s)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

3D MOL for NP0229683 ((1r,2r,4r,5s,6r,7s,8s,9s,12s)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

3D SDF for NP0229683 ((1r,2r,4r,5s,6r,7s,8s,9s,12s)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

3D-SDF for NP0229683 ((1r,2r,4r,5s,6r,7s,8s,9s,12s)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

PDB for NP0229683 ((1r,2r,4r,5s,6r,7s,8s,9s,12s)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

3D PDB for NP0229683 ((1r,2r,4r,5s,6r,7s,8s,9s,12s)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

SMILES for NP0229683 ((1r,2r,4r,5s,6r,7s,8s,9s,12s)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

INCHI for NP0229683 ((1r,2r,4r,5s,6r,7s,8s,9s,12s)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

Structure for NP0229683 ((1r,2r,4r,5s,6r,7s,8s,9s,12s)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

3D Structure for NP0229683 ((1r,2r,4r,5s,6r,7s,8s,9s,12s)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)