NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s,5s)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate (NP0263099)

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Record Information

Version

2.0

Created at

2022-09-08 06:10:17 UTC

Updated at

2022-09-08 06:10:17 UTC

NP-MRD ID

NP0263099

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s,5s)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082208102D          

 51 56  0  0  1  0            999 V2000
   -3.8338   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102   -1.2185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8211   -0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -1.3314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3820   -2.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0584   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0923    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7737   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7419   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8343    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267    1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1464    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    1.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0445    5.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    6.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    5.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 11 16  1  0  0  0  0
 14 16  1  0  0  0  0
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 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 36 48  1  0  0  0  0
 48 49  1  1  0  0  0
 34 50  1  0  0  0  0
 19 50  1  0  0  0  0
 14 50  1  0  0  0  0
 50 51  1  1  0  0  0
M  END

     RDKit          3D

115120  0  0  0  0  0  0  0  0999 V2000
    8.2370    1.5374    1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0704    0.5965    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0580   -0.5186    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1028   -3.4800   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734   -3.1572   -3.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461   -1.4817   -2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0486   -1.1257   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -1.6034    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -0.2600    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   -1.3231    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
  6  7  1  0
  6  4  1  0
  4  5  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
  9 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 38 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 34 50  1  0
 50 51  1  1
 16 11  1  0
 50 19  1  0
 16 14  1  0
 32 20  1  0
 48 36  1  0
 50 14  1  0
 10 64  1  0
 10 65  1  0
 10 66  1  0
  9 63  1  6
  8 61  1  0
  8 62  1  0
  6 59  1  6
  7 60  1  0
  4 57  1  6
  5 58  1  0
  3 54  1  0
  3 55  1  0
  3 56  1  0
  1 52  1  0
  1 53  1  0
 11 67  1  1
 12 68  1  0
 12 69  1  0
 13 70  1  0
 13 71  1  0
 15 72  1  0
 15 73  1  0
 17 74  1  0
 17 75  1  0
 18 76  1  0
 18 77  1  0
 19 78  1  6
 21 79  1  0
 21 80  1  0
 21 81  1  0
 22 82  1  0
 22 83  1  0
 23 84  1  0
 23 85  1  0
 24 86  1  1
 27 87  1  0
 27 88  1  0
 27 89  1  0
 30 90  1  0
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  6
 33 97  1  0
 33 98  1  0
 34 99  1  1
 36100  1  1
 38101  1  1
 39102  1  0
 39103  1  0
 42104  1  0
 42105  1  0
 42106  1  0
 44107  1  6
 45108  1  0
 46109  1  6
 47110  1  0
 48111  1  6
 49112  1  0
 51113  1  0
 51114  1  0
 51115  1  0
M  END


  Mrv1652309082208102D          

 51 56  0  0  1  0            999 V2000
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   -3.0165   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102   -1.2185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8211   -0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -1.3314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3820   -2.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0584   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0923    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7737   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4934   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3979    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1176   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8343    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267    1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1464    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    1.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8025    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    2.9353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5510    3.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    4.3420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2994    4.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873    4.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445    5.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    6.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    5.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    4.4872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9237    5.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    3.8565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9873    4.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    3.0805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4267    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5222    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  6  0  0  0
 11 16  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 36 48  1  0  0  0  0
 48 49  1  1  0  0  0
 34 50  1  0  0  0  0
 19 50  1  0  0  0  0
 14 50  1  0  0  0  0
 50 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0263099

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](C[C@H](O)[C@@H](O)C(C)=C)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@]31C

> <INCHI_IDENTIFIER>
InChI=1S/C40H64O11/c1-20(2)31(44)25(43)16-21(3)24-10-15-40-19-39(24,40)14-11-27-37(8)13-12-29(49-23(5)42)36(6,7)28(37)17-30(38(27,40)9)51-35-34(47)33(46)32(45)26(50-35)18-48-22(4)41/h21,24-35,43-47H,1,10-19H2,2-9H3/t21-,24+,25+,26-,27-,28+,29-,30-,31+,32-,33+,34-,35+,37-,38+,39-,40-/m1/s1

> <INCHI_KEY>
PVMHLUQSCKSBOW-RKSGNMNBSA-N

> <FORMULA>
C40H64O11

> <MOLECULAR_WEIGHT>
720.941

> <EXACT_MASS>
720.444862881

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
79.65130312262238

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-(acetyloxy)-15-[(2R,4S,5S)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_LOGP>
3.1804854836666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.06254195012622

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.191576822184931

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1771530105464647

> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999998

> <JCHEM_REFRACTIVITY>
186.06950000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-(acetyloxy)-15-[(2R,4S,5S)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-3-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      -7.156  -3.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.631  -3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.051  -4.917   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.686  -2.275   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.266  -0.848   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.160  -2.485   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.580  -3.912   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.215  -1.269   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.689  -1.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.109  -2.907   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.256  -0.264   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.172   1.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.102   2.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.318   1.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.311  -0.043   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.795  -0.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.788  -1.492   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.304  -1.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.827   0.228   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.343   0.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.820  -0.949   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.336  -0.678   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.852  -0.407   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.375   1.041   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.891   1.312   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.414   2.761   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.421   3.938   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.930   3.032   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.382   2.218   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.714   2.992   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.852   3.664   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.866   1.947   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.873   3.125   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.357   2.854   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.365   4.031   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.888   5.479   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.895   6.657   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.418   8.105   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.426   9.282   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.910   9.011   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.083  10.189   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.440  11.637   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.599   9.918   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.934   8.376   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.458   9.824   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.927   7.199   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.443   7.470   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.404   5.750   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.397   4.573   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.834   1.405   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.841   2.583   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   50                                             
CONECT   15   14   16                                                       
CONECT   16   15   11   14   17                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   50                                                  
CONECT   20   19   21   22   32                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   20   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   50                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   48                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   38   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   36   49                                                  
CONECT   49   48                                                            
CONECT   50   34   19   14   51                                             
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₄O₁₁

Average Mass

720.9410 Da

Monoisotopic Mass

720.44486 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@H](O)[C@@H](O)C(C)=C)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@]31C

InChI Identifier

InChI=1S/C40H64O11/c1-20(2)31(44)25(43)16-21(3)24-10-15-40-19-39(24,40)14-11-27-37(8)13-12-29(49-23(5)42)36(6,7)28(37)17-30(38(27,40)9)51-35-34(47)33(46)32(45)26(50-35)18-48-22(4)41/h21,24-35,43-47H,1,10-19H2,2-9H3/t21-,24+,25+,26-,27-,28+,29-,30-,31+,32-,33+,34-,35+,37-,38+,39-,40-/m1/s1

InChI Key

PVMHLUQSCKSBOW-RKSGNMNBSA-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

Classification

Not classified

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	3.18	ChemAxon
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s,5s)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate (NP0263099)

MOL for NP0263099 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s,5s)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D MOL for NP0263099 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s,5s)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D SDF for NP0263099 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s,5s)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D-SDF for NP0263099 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s,5s)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

PDB for NP0263099 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s,5s)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D PDB for NP0263099 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s,5s)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

SMILES for NP0263099 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s,5s)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

INCHI for NP0263099 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s,5s)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

Structure for NP0263099 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s,5s)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D Structure for NP0263099 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s,5s)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)