NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate (NP0142319)

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Record Information

Version

2.0

Created at

2022-09-01 20:50:40 UTC

Updated at

2022-09-01 20:50:40 UTC

NP-MRD ID

NP0142319

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate

Description

18:0-Glc-campesterol belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Thus, 18:0-GLC-campesterol is considered to be a sterol. Based on a literature review very few articles have been published on 18:0-Glc-campesterol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309012222502D          

 59 63  0  0  1  0            999 V2000
  -11.4315  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -15.6750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -15.6750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -15.6750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -16.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -17.7375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592  -16.9125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -17.7375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0418  -17.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -18.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7452  -18.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5657  -19.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9012  -18.2895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7082  -18.1180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2602  -18.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631  -17.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7701  -17.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0250  -16.3772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4730  -15.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8320  -16.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0869  -15.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3840  -16.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -16.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013  -16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -16.9125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -16.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434  -16.9125    0.0000 O   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  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
 14 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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 31 53  1  0  0  0  0
 26 53  1  0  0  0  0
 24 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  0  0  0  0
 56 57  1  1  0  0  0
 56 58  1  0  0  0  0
 22 58  1  0  0  0  0
 58 59  1  6  0  0  0
M  END

     RDKit          3D

151155  0  0  0  0  0  0  0  0999 V2000
   19.5105    1.0956    0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3498    0.4472    1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3163    0.0000    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1488   -0.6446    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0961   -1.0962    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9565   -1.7187    1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8431   -2.2476    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9557   -1.3519   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5210   -0.4835   -1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6746    0.2392   -2.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6492    1.2137   -2.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3330    1.0144   -1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1339    0.4731   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6374    0.5510    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8459   -0.2763   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697   -0.1615   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0909   -0.6012    0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988   -0.4235    1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995   -0.8760    0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368    0.2220    2.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    0.5168    2.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    1.3661    1.6953 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9405    0.7572    0.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046    1.2949   -0.3473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2725    0.7254   -0.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308    0.0010   -1.3423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0970   -1.3618   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6862    0.7701    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0453   -0.1306   -1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812   -0.5271   -2.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9157   -1.4021   -2.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5597   -0.9959   -1.5292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5513   -1.4174   -0.4377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2188   -1.6537    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5328   -1.0481    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5184   -1.0077   -0.0172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8753    0.3820   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7982   -1.6580   -1.1977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8817   -1.7494   -2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1024   -2.0822   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6185   -1.9866    0.0872 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6148   -1.9831    1.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5470   -3.2047    0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4094   -0.8210    1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0795    1.0002    1.1095 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1476    2.0723    1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9148    1.5885   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4360    1.0283    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6876    0.5694    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9201    1.1382    2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7119   -0.4407    2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7498   -0.6615   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9210    0.9106    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6650    0.0962    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4746   -1.5058    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6533   -1.8946   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9181   -0.2764   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3742   -2.5262    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5644   -0.9498    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1530   -2.8383    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2348   -3.0199   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956   -0.6390    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1333   -1.9782   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2942   -0.6584   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.1985    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1791   -1.3063   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794    0.2080   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1403    0.9446   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175   -0.6521   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -1.6851    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214   -0.0242    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.4156    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309012222502D          

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M  END
> <DATABASE_ID>
NP0142319

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC=C3C2)[C@H](C)CC[C@@H](C)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C52H92O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-46(53)57-35-45-47(54)48(55)49(56)50(59-45)58-40-30-32-51(6)39(34-40)26-27-41-43-29-28-42(52(43,7)33-31-44(41)51)38(5)25-24-37(4)36(2)3/h26,36-38,40-45,47-50,54-56H,8-25,27-35H2,1-7H3/t37-,38-,40+,41+,42-,43+,44+,45-,47-,48+,49-,50-,51+,52-/m1/s1

> <INCHI_KEY>
WWNJROHENDXUQT-VFPHLYKHSA-N

> <FORMULA>
C52H92O7

> <MOLECULAR_WEIGHT>
829.301

> <EXACT_MASS>
828.684305302

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
151

> <JCHEM_AVERAGE_POLARIZABILITY>
105.96778421146162

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate

> <ALOGPS_LOGP>
9.53

> <JCHEM_LOGP>
13.439263713666667

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.21480817275626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212166672319515

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850980813834

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
240.3718000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.37e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  C   UNK     0     -21.339 -29.260   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -20.005 -28.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.672 -29.260   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.338 -28.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.004 -29.260   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.670 -28.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337 -29.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003 -28.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669 -29.260   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336 -28.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002 -29.260   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668 -28.490   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335 -29.260   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001 -28.490   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667 -29.260   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -28.490   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000 -29.260   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -28.490   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334 -26.950   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667 -29.260   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001 -28.490   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335 -29.260   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668 -28.490   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.002 -29.260   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336 -28.490   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.669 -29.260   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003 -28.490   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337 -29.260   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337 -30.800   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670 -30.030   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003 -31.570   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003 -33.110   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337 -33.880   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670 -33.110   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670 -31.570   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004 -30.800   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338 -31.570   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338 -33.110   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.745 -32.484   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.004 -33.880   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.324 -35.386   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.856 -35.547   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.482 -34.140   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.989 -33.820   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.019 -34.965   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.465 -32.356   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.971 -32.035   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.447 -30.571   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.416 -29.426   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.953 -30.251   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      24.429 -28.786   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      24.984 -31.395   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.669 -30.800   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.002 -30.800   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.336 -31.570   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       6.668 -31.570   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       6.668 -33.110   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       5.335 -30.800   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       4.001 -31.570   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   58                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   54                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   53                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   35                                             
CONECT   30   29                                                            
CONECT   31   29   32   53                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   29   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   43                                             
CONECT   39   38                                                            
CONECT   40   38   34   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38   44                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   31   26                                                       
CONECT   54   24   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   22   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₂H₉₂O₇

Average Mass

829.3010 Da

Monoisotopic Mass

828.68431 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC=C3C2)[C@H](C)CC[C@@H](C)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C52H92O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-46(53)57-35-45-47(54)48(55)49(56)50(59-45)58-40-30-32-51(6)39(34-40)26-27-41-43-29-28-42(52(43,7)33-31-44(41)51)38(5)25-24-37(4)36(2)3/h26,36-38,40-45,47-50,54-56H,8-25,27-35H2,1-7H3/t37-,38-,40+,41+,42-,43+,44+,45-,47-,48+,49-,50-,51+,52-/m1/s1

InChI Key

WWNJROHENDXUQT-VFPHLYKHSA-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 steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Ergostane-skeleton
Steroidal glycoside
Diterpenoid
Saccharolipid
Delta-5-steroid
Terpene glycoside
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Polyol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen 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	9.53	ALOGPS
logP	13.44	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	240.37 m³·mol⁻¹	ChemAxon
Polarizability	105.97 Å³	ChemAxon
Number of Rings	5	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

113385205

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162984089

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate (NP0142319)

MOL for NP0142319 ([(2r,3s,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate)

3D MOL for NP0142319 ([(2r,3s,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate)

3D SDF for NP0142319 ([(2r,3s,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate)

3D-SDF for NP0142319 ([(2r,3s,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate)

PDB for NP0142319 ([(2r,3s,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate)

3D PDB for NP0142319 ([(2r,3s,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate)

SMILES for NP0142319 ([(2r,3s,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate)

INCHI for NP0142319 ([(2r,3s,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate)

Structure for NP0142319 ([(2r,3s,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate)

3D Structure for NP0142319 ([(2r,3s,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate)