NP-MRD: Showing NP-Card for [(2r,3r,4r,5s,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-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 decanoate (NP0223070)

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Record Information

Version

2.0

Created at

2022-09-06 01:03:54 UTC

Updated at

2022-09-06 01:03:54 UTC

NP-MRD ID

NP0223070

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3r,4r,5s,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-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 decanoate

Description

[(2R,3R,4R,5S,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl decanoate belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Based on a literature review very few articles have been published on [(2R,3R,4R,5S,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl decanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062203032D          

 52 56  0  0  1  0            999 V2000
   -8.5737  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1839  -12.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8873  -14.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078  -14.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433  -13.3395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8503  -13.1680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4023  -13.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1052  -12.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9122  -12.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1672  -11.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9741  -11.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291  -10.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6151  -10.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082  -10.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8701  -10.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145  -11.9625    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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 23 46  1  0  0  0  0
 18 46  1  0  0  0  0
 16 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 14 51  1  0  0  0  0
 51 52  1  1  0  0  0
M  END


  Mrv1652309062203032D          

 52 56  0  0  1  0            999 V2000
   -8.5737  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1839  -12.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8873  -14.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078  -14.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433  -13.3395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8503  -13.1680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4023  -13.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1052  -12.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9122  -12.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1672  -11.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9741  -11.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291  -10.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6151  -10.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082  -10.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8701  -10.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145  -11.9625    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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 23 46  1  0  0  0  0
 18 46  1  0  0  0  0
 16 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 14 51  1  0  0  0  0
 51 52  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0223070

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(=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](CC)C(C)C)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H78O7/c1-8-10-11-12-13-14-15-16-39(46)50-28-38-40(47)41(48)42(49)43(52-38)51-33-23-25-44(6)32(27-33)19-20-34-36-22-21-35(45(36,7)26-24-37(34)44)30(5)17-18-31(9-2)29(3)4/h19,29-31,33-38,40-43,47-49H,8-18,20-28H2,1-7H3/t30-,31-,33+,34+,35-,36+,37+,38-,40+,41-,42+,43-,44+,45-/m1/s1

> <INCHI_KEY>
DHKUBNCDNTWBAV-KENNTCLCSA-N

> <FORMULA>
C45H78O7

> <MOLECULAR_WEIGHT>
731.112

> <EXACT_MASS>
730.574754852

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
90.29387517135686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4R,5S,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-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 decanoate

> <JCHEM_LOGP>
10.32728305866667

> <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>
208.16480000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5S,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-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 decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0     -16.004 -20.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.670 -19.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337 -20.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669 -20.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002 -20.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001 -17.710   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.667 -20.020   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000 -20.020   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668 -22.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002 -24.640   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336 -22.330   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003 -22.330   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.410 -23.244   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669 -24.640   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.990 -26.146   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.521 -26.307   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.148 -24.900   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.654 -24.580   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.684 -25.725   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.130 -23.116   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.636 -22.795   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.112 -21.331   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.618 -21.011   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.094 -19.546   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.082 -20.186   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.575 -20.507   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.557 -18.722   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.001 -22.330   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.334 -22.330   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.334 -23.870   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.334 -22.330   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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   51                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   47                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   46                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   27                                             
CONECT   22   21                                                            
CONECT   23   21   24   46                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   21   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   35                                             
CONECT   31   30                                                            
CONECT   32   30   26   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   23   18                                                       
CONECT   47   16   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   14   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3R,4R,5S,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl decanoic acid	Generator

Chemical Formula

C₄₅H₇₈O₇

Average Mass

731.1120 Da

Monoisotopic Mass

730.57475 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=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](CC)C(C)C)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C45H78O7/c1-8-10-11-12-13-14-15-16-39(46)50-28-38-40(47)41(48)42(49)43(52-38)51-33-23-25-44(6)32(27-33)19-20-34-36-22-21-35(45(36,7)26-24-37(34)44)30(5)17-18-31(9-2)29(3)4/h19,29-31,33-38,40-43,47-49H,8-18,20-28H2,1-7H3/t30-,31-,33+,34+,35-,36+,37+,38-,40+,41-,42+,43-,44+,45-/m1/s1

InChI Key

DHKUBNCDNTWBAV-KENNTCLCSA-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 stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

C24-propyl-sterol-skeleton
Stigmastane-skeleton
Triterpenoid
Steroidal glycoside
Saccharolipid
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
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

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

162850670

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3r,4r,5s,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-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 decanoate (NP0223070)

MOL for NP0223070 ([(2r,3r,4r,5s,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-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 decanoate)

3D MOL for NP0223070 ([(2r,3r,4r,5s,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-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 decanoate)

3D SDF for NP0223070 ([(2r,3r,4r,5s,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-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 decanoate)

3D-SDF for NP0223070 ([(2r,3r,4r,5s,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-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 decanoate)

PDB for NP0223070 ([(2r,3r,4r,5s,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-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 decanoate)

3D PDB for NP0223070 ([(2r,3r,4r,5s,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-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 decanoate)

SMILES for NP0223070 ([(2r,3r,4r,5s,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-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 decanoate)

INCHI for NP0223070 ([(2r,3r,4r,5s,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-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 decanoate)

Structure for NP0223070 ([(2r,3r,4r,5s,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-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 decanoate)

3D Structure for NP0223070 ([(2r,3r,4r,5s,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-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 decanoate)