NP-MRD: Showing NP-Card for (3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r,3e)-2-hydroxy-3-methylpent-3-enoate (NP0213572)

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Record Information

Version

2.0

Created at

2022-09-05 12:35:52 UTC

Updated at

2022-09-05 12:35:52 UTC

NP-MRD ID

NP0213572

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r,3e)-2-hydroxy-3-methylpent-3-enoate

Description

Argentinic acid C methyl ester belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r,3e)-2-hydroxy-3-methylpent-3-enoate is found in Aglaia argentea. Based on a literature review very few articles have been published on argentinic acid C methyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052214352D          

 44 47  0  0  1  0            999 V2000
    0.4705   -5.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -4.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -5.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643   -3.7073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9889   -3.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -2.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -2.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -2.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -1.5520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9943   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.7992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2203   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -1.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -0.0980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2729    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458    2.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144    3.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -0.1238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2982    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.1753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0183    0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -0.3719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9440    0.1607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8834    0.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6472    1.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798    0.6653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0026    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4665    0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2892    0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1075   -0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7452   -0.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.8508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6435   -1.5778    0.0000 C   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 34 42  1  0  0  0  0
 30 43  1  0  0  0  0
 10 43  1  0  0  0  0
 25 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
   -3.5648   -6.6236   -2.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779   -5.8514   -1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307   -5.4564   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622   -5.7686    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5264   -4.6912    0.4245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4635   -4.5005   -0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -3.3479    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748   -3.2749    1.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -2.1755    0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -0.9218    0.7186 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.5160    1.0119    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7651    3.0120   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2171    4.8978   -2.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    4.7372   -2.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    5.9355   -2.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8290    1.2237    0.5441 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3295    1.9929    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    1.4419    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -0.0331    0.4757 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4201   -1.9276    1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656   -0.4449    1.3434 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.0167   -0.5993    2.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493   -1.3185    1.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6 53  1  0
  4 49  1  0
  4 50  1  0
  4 51  1  0
  2 48  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 25 75  1  6
 26 76  1  0
 26 77  1  0
 27 78  1  0
 27 79  1  0
 29 80  1  0
 29 81  1  0
 29 82  1  0
 33 86  1  1
 32 84  1  0
 32 85  1  0
 31 83  1  0
 34 87  1  6
 35 88  1  0
 35 89  1  0
 37 90  1  6
 42 98  1  0
 42 99  1  0
 38 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 14 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
M  END


  Mrv1652309052214352D          

 44 47  0  0  1  0            999 V2000
    0.4705   -5.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -4.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -5.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643   -3.7073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9889   -3.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -2.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -2.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -2.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -1.5520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9943   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.7992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2203   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -1.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -0.0980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2729    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458    2.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144    3.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -0.1238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2982    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.1753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0183    0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -0.3719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9440    0.1607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8834    0.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6472    1.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798    0.6653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0026    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4665    0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2892    0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1075   -0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7452   -0.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.8508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6435   -1.5778    0.0000 C   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 34 42  1  0  0  0  0
 30 43  1  0  0  0  0
 10 43  1  0  0  0  0
 25 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0213572

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC[C@@]1(C)[C@@H](C[C@@H](OC(=O)[C@H](O)C(\C)=C\C)[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H](CC=C21)[C@H]1CO[C@@H](C1)C=C(C)C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O7/c1-11-23(4)32(39)33(40)44-30-20-29(34(5,6)41)36(8,17-15-31(38)42-10)28-14-16-35(7)26(12-13-27(35)37(28,30)9)24-19-25(43-21-24)18-22(2)3/h11,13,18,24-26,28-30,32,39,41H,12,14-17,19-21H2,1-10H3/b23-11+/t24-,25-,26+,28-,29+,30-,32-,35+,36-,37+/m1/s1

> <INCHI_KEY>
FJSRQAMCEMDVFN-NUWNPDKKSA-N

> <FORMULA>
C37H58O7

> <MOLECULAR_WEIGHT>
614.864

> <EXACT_MASS>
614.418254208

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
71.54943665724066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,3aS,5aR,6R,7R,9R,9aR)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-9-yl (2R,3E)-2-hydroxy-3-methylpent-3-enoate

> <JCHEM_LOGP>
5.560316489666663

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.047318302147797

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.145407308281392

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7783415286303903

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
174.50730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aS,5aR,6R,7R,9R,9aR)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2H,3H,4H,5H,5aH,7H,8H,9H-cyclopenta[a]naphthalen-9-yl (2R,3E)-2-hydroxy-3-methylpent-3-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.878  -9.490   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.689  -8.181   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.229  -8.229   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.957  -9.586   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.040  -6.920   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.579  -6.968   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.312  -5.563   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.773  -5.515   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.123  -4.254   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.395  -2.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.856  -2.849   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.128  -1.492   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.411  -1.444   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.950  -1.396   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.363   0.095   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.459  -2.983   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.939  -0.183   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.509   0.389   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.254   1.325   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.106   2.351   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.420   3.858   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.883   4.340   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.272   4.885   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.587   6.392   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.479  -0.231   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.290   1.078   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.829   1.030   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.557  -0.327   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.501   0.890   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.746  -1.636   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.740  -2.812   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.166  -2.230   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.053  -0.694   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.229   0.300   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.116   1.836   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.541   2.418   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.536   1.242   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.072   1.355   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.937   0.081   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.473   0.194   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.267  -1.305   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.724  -0.067   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.207  -1.588   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.935  -2.945   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    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   43                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   12   18   19   25                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   17   26   43                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   33                                             
CONECT   29   28                                                            
CONECT   30   28   31   43                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   34                                                       
CONECT   43   30   10   25   44                                             
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₈O₇

Average Mass

614.8640 Da

Monoisotopic Mass

614.41825 Da

IUPAC Name

(3S,3aS,5aR,6R,7R,9R,9aR)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-9-yl (2R,3E)-2-hydroxy-3-methylpent-3-enoate

Traditional Name

(3S,3aS,5aR,6R,7R,9R,9aR)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2H,3H,4H,5H,5aH,7H,8H,9H-cyclopenta[a]naphthalen-9-yl (2R,3E)-2-hydroxy-3-methylpent-3-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)CC[C@@]1(C)[C@@H](C[C@@H](OC(=O)[C@H](O)C(\C)=C\C)[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H](CC=C21)[C@H]1CO[C@@H](C1)C=C(C)C)C(C)(C)O

InChI Identifier

InChI=1S/C37H58O7/c1-11-23(4)32(39)33(40)44-30-20-29(34(5,6)41)36(8,17-15-31(38)42-10)28-14-16-35(7)26(12-13-27(35)37(28,30)9)24-19-25(43-21-24)18-22(2)3/h11,13,18,24-26,28-30,32,39,41H,12,14-17,19-21H2,1-10H3/b23-11+/t24-,25-,26+,28-,29+,30-,32-,35+,36-,37+/m1/s1

InChI Key

FJSRQAMCEMDVFN-NUWNPDKKSA-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
Aglaia argentea	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Oxolane
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	5.56	ChemAxon
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	174.51 m³·mol⁻¹	ChemAxon
Polarizability	71.55 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

10194063

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21581060

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r,3e)-2-hydroxy-3-methylpent-3-enoate (NP0213572)

MOL for NP0213572 ((3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r,3e)-2-hydroxy-3-methylpent-3-enoate)

3D MOL for NP0213572 ((3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r,3e)-2-hydroxy-3-methylpent-3-enoate)

3D SDF for NP0213572 ((3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r,3e)-2-hydroxy-3-methylpent-3-enoate)

3D-SDF for NP0213572 ((3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r,3e)-2-hydroxy-3-methylpent-3-enoate)

PDB for NP0213572 ((3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r,3e)-2-hydroxy-3-methylpent-3-enoate)

3D PDB for NP0213572 ((3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r,3e)-2-hydroxy-3-methylpent-3-enoate)

SMILES for NP0213572 ((3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r,3e)-2-hydroxy-3-methylpent-3-enoate)

INCHI for NP0213572 ((3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r,3e)-2-hydroxy-3-methylpent-3-enoate)

Structure for NP0213572 ((3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r,3e)-2-hydroxy-3-methylpent-3-enoate)

3D Structure for NP0213572 ((3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r,3e)-2-hydroxy-3-methylpent-3-enoate)