NP-MRD: Showing NP-Card for (1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-3,7-bis(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate (NP0197895)

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Record Information

Version

2.0

Created at

2022-09-04 16:15:02 UTC

Updated at

2022-09-04 16:15:03 UTC

NP-MRD ID

NP0197895

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-3,7-bis(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate

Description

Gagunin C belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on gagunin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042218152D          

 47 49  0  0  1  0            999 V2000
    7.0025   -3.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3977   -4.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6094   -4.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046   -4.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882   -5.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163   -4.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -5.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8547   -5.9405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6705   -6.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719   -6.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877   -6.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -7.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899   -6.6221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8024   -7.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673   -6.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -7.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061   -6.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -5.2632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4146   -4.8507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6300   -5.1057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3750   -5.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319   -6.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -6.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -4.4382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6799   -4.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799   -3.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549   -3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300   -3.7708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3750   -2.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -2.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -2.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -4.0257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3284   -3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -3.6132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1291   -2.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -1.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -1.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -4.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -4.8507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5252   -4.3860    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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  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
 43 44  1  0  0  0  0
 38 45  1  0  0  0  0
 45 46  1  0  0  0  0
 18 46  1  0  0  0  0
  7 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END

     RDKit          3D

103105  0  0  0  0  0  0  0  0999 V2000
   -4.5516    2.8806    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660    2.2735   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834    1.5795   -2.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267    0.4591   -1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236   -0.1427   -2.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005   -0.0179   -0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -1.1313   -0.1612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6617   -2.2069    0.4062 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7673   -1.0772    1.0995 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0545   -3.1012    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -3.6806    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -3.2936   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402   -0.7098    0.1353 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8963   -1.1705   -0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2960   -1.3369   -1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0356   -1.2232    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 23 75  1  0
 19 67  1  1
 18 66  1  6
 17 65  1  0
 16 62  1  0
 16 63  1  0
 16 64  1  0
 13 60  1  6
 14 61  1  0
  8 56  1  1
 11 57  1  0
 11 58  1  0
 11 59  1  0
  7 55  1  6
  3 53  1  0
  3 54  1  0
  2 51  1  0
  2 52  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 47101  1  0
 47102  1  0
 47103  1  0
 45 99  1  0
 45100  1  0
 38 91  1  1
 42 92  1  0
 42 93  1  0
 43 94  1  0
 43 95  1  0
 44 96  1  0
 44 97  1  0
 44 98  1  0
 37 88  1  0
 37 89  1  0
 37 90  1  0
 31 84  1  6
 34 85  1  0
 34 86  1  0
 34 87  1  0
M  END


  Mrv1652309042218152D          

 47 49  0  0  1  0            999 V2000
    7.0025   -3.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3977   -4.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6094   -4.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046   -4.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882   -5.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163   -4.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -5.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8547   -5.9405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6705   -6.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719   -6.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877   -6.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -7.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899   -6.6221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8024   -7.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673   -6.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -7.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061   -6.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -5.2632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4146   -4.8507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6300   -5.1057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3750   -5.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319   -6.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -6.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -4.4382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6799   -4.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799   -3.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549   -3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300   -3.7708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3750   -2.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -2.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -2.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -4.0257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3284   -3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -3.6132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1291   -2.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -1.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -1.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -4.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -4.8507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5252   -4.3860    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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  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
 43 44  1  0  0  0  0
 38 45  1  0  0  0  0
 45 46  1  0  0  0  0
 18 46  1  0  0  0  0
  7 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0197895

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)O[C@@H]1[C@H](C(C)C)[C@@H]2[C@H]3C=C(C)[C@H](O)[C@H](OC(C)=O)[C@@H](OC(=O)CCC)[C@]3(C)C[C@H](OC(=O)CCC)[C@]2(C)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O11/c1-11-14-25(39)45-24-18-35(9)23(17-20(6)30(42)32(43-21(7)37)33(35)47-27(41)16-13-3)29-28(19(4)5)31(46-26(40)15-12-2)34(36(24,29)10)44-22(8)38/h17,19,23-24,28-34,42H,11-16,18H2,1-10H3/t23-,24+,28-,29+,30+,31-,32+,33-,34+,35-,36+/m1/s1

> <INCHI_KEY>
NDLHEXURNGYVQY-QHZQYIMRSA-N

> <FORMULA>
C36H56O11

> <MOLECULAR_WEIGHT>
664.833

> <EXACT_MASS>
664.382262623

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
73.61462396349613

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-3,7-bis(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-(propan-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,10aH,10bH-cyclohepta[e]inden-2-yl butanoate

> <JCHEM_LOGP>
5.124109698333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.515284385237322

> <JCHEM_PKA_STRONGEST_BASIC>
-3.448214609897194

> <JCHEM_POLAR_SURFACE_AREA>
151.73

> <JCHEM_REFRACTIVITY>
170.48820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-3,7-bis(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1H,2H,3H,4H,5H,6H,7H,8H,10aH,10bH-cyclohepta[e]inden-2-yl butanoate

> <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      13.071  -7.383   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.942  -8.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.471  -7.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.342  -9.024   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.685 -10.525   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       7.870  -8.570   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.741  -9.617   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.195 -11.089   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.718 -11.318   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.281 -12.752   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.804 -12.982   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.321 -13.956   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.328 -12.361   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.098 -13.695   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.792 -12.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.230 -13.910   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.745 -11.348   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.974  -9.825   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.641  -9.055   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.176  -9.531   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.700 -10.995   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.806 -11.315   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.731 -12.140   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.271  -8.285   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.269  -8.285   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.039  -6.951   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.269  -5.617   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.579  -6.951   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.349  -5.617   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.889  -5.617   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.176  -7.039   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.700  -5.574   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.731  -4.430   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.255  -2.965   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.237  -4.750   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.641  -7.515   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.480  -5.983   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.974  -6.745   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.974  -5.205   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.308  -4.435   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.308  -2.895   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.642  -5.205   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.975  -4.435   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.975  -2.895   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.308  -7.515   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.308  -9.055   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.580  -8.187   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   46                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   46                                                  
CONECT   19   18   20   36                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   24   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   19   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39   45                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   38   46                                                       
CONECT   46   45   18    7   47                                             
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₆O₁₁

Average Mass

664.8330 Da

Monoisotopic Mass

664.38226 Da

IUPAC Name

(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-3,7-bis(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-(propan-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,10aH,10bH-cyclohepta[e]inden-2-yl butanoate

Traditional Name

(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-3,7-bis(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1H,2H,3H,4H,5H,6H,7H,8H,10aH,10bH-cyclohepta[e]inden-2-yl butanoate

CAS Registry Number

Not Available

SMILES

CCCC(=O)O[C@@H]1[C@H](C(C)C)[C@@H]2[C@H]3C=C(C)[C@H](O)[C@H](OC(C)=O)[C@@H](OC(=O)CCC)[C@]3(C)C[C@H](OC(=O)CCC)[C@]2(C)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C36H56O11/c1-11-14-25(39)45-24-18-35(9)23(17-20(6)30(42)32(43-21(7)37)33(35)47-27(41)16-13-3)29-28(19(4)5)31(46-26(40)15-12-2)34(36(24,29)10)44-22(8)38/h17,19,23-24,28-34,42H,11-16,18H2,1-10H3/t23-,24+,28-,29+,30+,31-,32+,33-,34+,35-,36+/m1/s1

InChI Key

NDLHEXURNGYVQY-QHZQYIMRSA-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 pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Sesquiterpenoid
Fatty acid ester
Fatty acyl
Secondary alcohol
Carboxylic acid ester
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	5.12	ChemAxon
pKa (Strongest Acidic)	13.52	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	151.73 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	170.49 m³·mol⁻¹	ChemAxon
Polarizability	73.61 Å³	ChemAxon
Number of Rings	3	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

C00030336

Chemspider ID

9290162

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11115029

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,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-3,7-bis(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate (NP0197895)

MOL for NP0197895 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-3,7-bis(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate)

3D MOL for NP0197895 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-3,7-bis(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate)

3D SDF for NP0197895 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-3,7-bis(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate)

3D-SDF for NP0197895 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-3,7-bis(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate)

PDB for NP0197895 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-3,7-bis(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate)

3D PDB for NP0197895 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-3,7-bis(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate)

SMILES for NP0197895 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-3,7-bis(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate)

INCHI for NP0197895 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-3,7-bis(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate)

Structure for NP0197895 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-3,7-bis(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate)

3D Structure for NP0197895 ((1r,2r,3r,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-3,7-bis(acetyloxy)-4,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-2-yl butanoate)