NP-MRD: Showing NP-Card for (6-{[11-(acetyloxy)-1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate (NP0268992)

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Record Information

Version

2.0

Created at

2022-09-08 14:17:54 UTC

Updated at

2022-09-08 14:17:54 UTC

NP-MRD ID

NP0268992

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6-{[11-(acetyloxy)-1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate

Description

(6-{[16-(Acetyloxy)-14-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (6-{[11-(acetyloxy)-1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate is found in Betula maximowicziana. Based on a literature review very few articles have been published on (6-{[16-(acetyloxy)-14-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082216172D          

 52 57  0  0  0  0            999 V2000
    8.5496   -4.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0178   -3.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057   -3.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8025    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8587   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 38 43  1  0  0  0  0
 34 43  1  0  0  0  0
 15 44  1  0  0  0  0
 10 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

118123  0  0  0  0  0  0  0  0999 V2000
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    8.8421    2.8871    2.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5947    3.1055    3.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1997    2.9470    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5441    3.2992    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2482    1.6490    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5955    3.9511    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481    0.8663   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    0.8914   -2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108   -0.0474   -2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833   -1.8850   -2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -2.3310   -2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8618   -2.9941   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7945   -2.6601    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687   -3.1226   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917   -0.6751   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361   -2.0467   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213    0.0118    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874    1.3652   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
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 17 18  1  0
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 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
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 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 43  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 15 44  1  0
 44 45  1  0
 44 46  1  0
  8 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51  6  1  0
 44 10  1  0
 20 13  1  0
 32 27  1  0
 43 34  1  0
 28 18  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  6
  8 59  1  1
 10 60  1  1
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 11 62  1  0
 12 63  1  0
 12 64  1  0
 14 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  6
 16 69  1  0
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 17 71  1  0
 17 72  1  0
 19 73  1  0
 19 74  1  0
 19 75  1  0
 20 76  1  1
 21 77  1  0
 21 78  1  0
 22 79  1  1
 25 80  1  0
 25 81  1  0
 25 82  1  0
 27 83  1  1
 29 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  0
 31 90  1  0
 33 91  1  0
 35 92  1  0
 35 93  1  0
 35 94  1  0
 36 95  1  0
 36 96  1  0
 37 97  1  0
 37 98  1  0
 38 99  1  1
 40100  1  0
 40101  1  0
 40102  1  0
 41103  1  0
 41104  1  0
 41105  1  0
 42106  1  0
 45107  1  0
 45108  1  0
 45109  1  0
 46110  1  0
 46111  1  0
 46112  1  0
 47113  1  1
 48114  1  0
 49115  1  6
 50116  1  0
 51117  1  1
 52118  1  0
M  END


  Mrv1652309082216172D          

 52 57  0  0  0  0            999 V2000
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    8.0178   -3.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057   -3.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -2.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -0.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017   -1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573    0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -1.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571    0.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271   -0.9305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875    0.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 38 43  1  0  0  0  0
 34 43  1  0  0  0  0
 15 44  1  0  0  0  0
 10 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0268992

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC(OC(C)=O)C3C4(C)CCC3(O)C3(C)CCC(O3)C(C)(C)O)C2(C)C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H66O12/c1-21(41)48-20-24-29(43)30(44)31(45)33(50-24)51-27-12-14-36(7)25(34(27,3)4)11-15-37(8)26(36)19-23(49-22(2)42)32-38(37,9)17-18-40(32,47)39(10)16-13-28(52-39)35(5,6)46/h23-33,43-47H,11-20H2,1-10H3

> <INCHI_KEY>
PGQCELLZPXFKMZ-UHFFFAOYSA-N

> <FORMULA>
C40H66O12

> <MOLECULAR_WEIGHT>
738.956

> <EXACT_MASS>
738.455427565

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
82.16182546584653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[16-(acetyloxy)-14-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate

> <JCHEM_LOGP>
2.6248284336666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.008264470546855

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.18217840409339

> <JCHEM_PKA_STRONGEST_BASIC>
-3.093983631654928

> <JCHEM_POLAR_SURFACE_AREA>
181.44

> <JCHEM_REFRACTIVITY>
188.14200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[16-(acetyloxy)-14-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      15.959  -7.742   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.967  -6.565   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.451  -6.836   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      15.490  -5.117   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.497  -3.939   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.028  -1.314   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.509   2.583   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.932  -2.940   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.925  -4.117   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.441  -3.846   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.401  -5.566   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.874   2.670   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.697  -1.787   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.503  -0.859   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.243  -2.210   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.059   0.615   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.480   0.649   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.988  -0.805   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.463  -1.248   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.938  -1.692   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.020  -2.723   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.907   0.227   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.237  -1.737   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.831   3.743   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.191   3.252   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.067   0.406   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      16.590   1.854   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      18.575  -0.500   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      17.529  -3.397   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                                                       
CONECT    6    5    7   51                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   47                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   44                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   20                                             
CONECT   14   13                                                            
CONECT   15   13   16   44                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   28                                             
CONECT   19   18                                                            
CONECT   20   18   13   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   32                                                  
CONECT   28   27   18   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35   36   43                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
CONECT   43   38   34                                                       
CONECT   44   15   10   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47    8   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49    6   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Value	Source
(6-{[16-(acetyloxy)-14-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetic acid	Generator

Chemical Formula

C₄₀H₆₆O₁₂

Average Mass

738.9560 Da

Monoisotopic Mass

738.45543 Da

IUPAC Name

(6-{[16-(acetyloxy)-14-hydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC(OC(C)=O)C3C4(C)CCC3(O)C3(C)CCC(O3)C(C)(C)O)C2(C)C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C40H66O12/c1-21(41)48-20-24-29(43)30(44)31(45)33(50-24)51-27-12-14-36(7)25(34(27,3)4)11-15-37(8)26(36)19-23(49-22(2)42)32-38(37,9)17-18-40(32,47)39(10)16-13-28(52-39)35(5,6)46/h23-33,43-47H,11-20H2,1-10H3

InChI Key

PGQCELLZPXFKMZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Betula maximowicziana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroidal glycoside
Steroid ester
Hydroxysteroid
17-hydroxysteroid
Steroid
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	2.62	ChemAxon
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	188.14 m³·mol⁻¹	ChemAxon
Polarizability	82.16 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85278794

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6-{[11-(acetyloxy)-1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate (NP0268992)

MOL for NP0268992 ((6-{[11-(acetyloxy)-1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate)

3D MOL for NP0268992 ((6-{[11-(acetyloxy)-1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate)

3D SDF for NP0268992 ((6-{[11-(acetyloxy)-1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate)

3D-SDF for NP0268992 ((6-{[11-(acetyloxy)-1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate)

PDB for NP0268992 ((6-{[11-(acetyloxy)-1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate)

3D PDB for NP0268992 ((6-{[11-(acetyloxy)-1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate)

SMILES for NP0268992 ((6-{[11-(acetyloxy)-1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate)

INCHI for NP0268992 ((6-{[11-(acetyloxy)-1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate)

Structure for NP0268992 ((6-{[11-(acetyloxy)-1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate)

3D Structure for NP0268992 ((6-{[11-(acetyloxy)-1-hydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate)