NP-MRD: Showing NP-Card for 29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate (NP0259027)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 00:45:08 UTC

Updated at

2022-09-08 00:45:08 UTC

NP-MRD ID

NP0259027

Secondary Accession Numbers

None

Natural Product Identification

Common Name

29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate

Description

29-(Dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate is found in Pittosporum tobira. 29-(Dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004261505172D          

 74 73  0  0  0  0            999 V2000
    5.9961   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0151   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8401   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855  -10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855  -10.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999  -11.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999  -12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144  -12.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144  -13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289  -13.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434  -13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289  -14.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434  -15.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434  -15.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578  -16.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723  -15.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578  -17.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723  -17.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723  -18.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578  -18.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868  -18.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8743  -19.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6993  -18.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012  -19.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012  -19.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868  -20.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868  -21.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012  -21.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723  -21.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7157  -20.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4302  -19.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1447  -20.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4302  -19.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1447  -18.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1447  -17.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8591  -17.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8591  -16.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5736  -16.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5736  -15.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2881  -15.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2881  -14.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0025  -13.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7170  -14.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710  -11.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -8.8243    0.0000 C   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  2  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 26  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 41 39  1  4  0  0  0
 41 42  2  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 46 44  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 54 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 34 73  1  0  0  0  0
 30 74  1  0  0  0  0
M  END


  Mrv1533004261505172D          

 74 73  0  0  0  0            999 V2000
    5.9961   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0151   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8401   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855  -10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855  -10.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999  -11.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999  -12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144  -12.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144  -13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289  -13.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434  -13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289  -14.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434  -15.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434  -15.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578  -16.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723  -15.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578  -17.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723  -17.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723  -18.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578  -18.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868  -18.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8743  -19.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6993  -18.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012  -19.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012  -19.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868  -20.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868  -21.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012  -21.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723  -21.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7157  -20.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4302  -19.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1447  -20.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4302  -19.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1447  -18.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1447  -17.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8591  -17.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8591  -16.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5736  -16.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5736  -15.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2881  -15.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2881  -14.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0025  -13.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7170  -14.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710  -11.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -8.8243    0.0000 C   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  2  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 26  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 41 39  1  4  0  0  0
 41 42  2  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 46 44  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 54 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 34 73  1  0  0  0  0
 30 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259027

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)OC(CC(C)=O)CC(C)(C)C(=O)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)C(C)(C)CC(CC(C)=O)OC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C66H104O8/c1-13-15-17-19-21-23-24-26-28-30-32-44-64(72)74-60(50-58(8)68)52-66(11,12)62(70)48-46-56(6)42-36-40-54(4)38-34-33-37-53(3)39-35-41-55(5)45-47-61(69)65(9,10)51-59(49-57(7)67)73-63(71)43-31-29-27-25-22-20-18-16-14-2/h33-42,45-48,59-60H,13-32,43-44,49-52H2,1-12H3

> <INCHI_KEY>
FLCJCAFJNIGYHV-UHFFFAOYSA-N

> <FORMULA>
C66H104O8

> <MOLECULAR_WEIGHT>
1025.55

> <EXACT_MASS>
1024.773120309

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
178

> <JCHEM_AVERAGE_POLARIZABILITY>
129.32789531114227

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate

> <ALOGPS_LOGP>
9.48

> <JCHEM_LOGP>
18.807833228

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.98658679532774

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384527277351374

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5848541209916975

> <JCHEM_POLAR_SURFACE_AREA>
120.88000000000002

> <JCHEM_REFRACTIVITY>
319.4376

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      11.193  -8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.526  -8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.860  -8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.194  -8.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.527  -8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.861  -8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.195  -8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.528  -8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.862  -8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.196  -8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.529  -8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.863  -8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.197  -8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.530  -8.772   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      28.530 -10.312   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      29.864  -8.002   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      31.198  -8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.532  -8.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.532  -6.462   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      31.198  -5.692   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      33.865  -5.692   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.198 -10.312   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.532 -11.082   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.762 -12.416   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.302  -9.748   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.865 -11.852   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      35.199 -11.082   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      33.865 -13.392   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.199 -14.162   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      35.199 -15.702   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.533 -16.472   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.533 -18.012   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.866 -18.782   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.866 -20.322   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      39.200 -21.092   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      39.200 -22.632   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      40.534 -23.402   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      40.534 -24.942   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      41.867 -25.712   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      43.201 -24.942   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      41.867 -27.252   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      43.201 -28.022   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      43.201 -29.562   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      44.535 -30.332   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      45.868 -29.562   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      44.535 -31.872   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      45.868 -32.642   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      45.868 -34.182   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      44.535 -34.952   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      47.202 -34.952   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      46.432 -36.286   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      47.972 -33.618   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      48.536 -35.722   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      48.536 -37.262   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      47.202 -38.032   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      47.202 -39.572   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      48.536 -40.342   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      45.868 -40.342   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      49.869 -38.032   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      51.203 -37.262   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      52.537 -38.032   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      51.203 -35.722   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      52.537 -34.952   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      52.537 -33.412   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      53.870 -32.642   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      53.870 -31.102   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      55.204 -30.332   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      55.204 -28.792   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      56.538 -28.022   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      56.538 -26.482   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      57.871 -25.712   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      59.205 -26.482   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      36.533 -21.092   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      33.865 -16.472   0.000  0.00  0.00           C+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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   74                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   73                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   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   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   54   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71                                                            
CONECT   73   34                                                            
CONECT   74   30                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  146    0
END

View in JSmol

Synonyms

Value	Source
29-(Dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoic acid	Generator

Chemical Formula

C₆₆H₁₀₄O₈

Average Mass

1025.5500 Da

Monoisotopic Mass

1024.77312 Da

IUPAC Name

29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate

Traditional Name

29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OC(CC(C)=O)CC(C)(C)C(=O)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)C(C)(C)CC(CC(C)=O)OC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C66H104O8/c1-13-15-17-19-21-23-24-26-28-30-32-44-64(72)74-60(50-58(8)68)52-66(11,12)62(70)48-46-56(6)42-36-40-54(4)38-34-33-37-53(3)39-35-41-55(5)45-47-61(69)65(9,10)51-59(49-57(7)67)73-63(71)43-31-29-27-25-22-20-18-16-14-2/h33-42,45-48,59-60H,13-32,43-44,49-52H2,1-12H3

InChI Key

FLCJCAFJNIGYHV-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pittosporum tobira	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
Fatty alcohol ester
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	9.48	ALOGPS
logP	18.81	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	18.38	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	120.88 Å²	ChemAxon
Rotatable Bond Count	46	ChemAxon
Refractivity	319.44 m³·mol⁻¹	ChemAxon
Polarizability	129.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate (NP0259027)

MOL for NP0259027 (29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate)

3D MOL for NP0259027 (29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate)

3D SDF for NP0259027 (29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate)

3D-SDF for NP0259027 (29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate)

PDB for NP0259027 (29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate)

3D PDB for NP0259027 (29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate)

SMILES for NP0259027 (29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate)

INCHI for NP0259027 (29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate)

Structure for NP0259027 (29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate)

3D Structure for NP0259027 (29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl tetradecanoate)