NP-MRD: Showing NP-Card for (2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-10-(acetyloxy)-9-[(acetyloxy)methyl]-12-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid (NP0328053)

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Record Information

Version

2.0

Created at

2022-09-12 11:10:27 UTC

Updated at

2022-09-12 11:10:28 UTC

NP-MRD ID

NP0328053

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-10-(acetyloxy)-9-[(acetyloxy)methyl]-12-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

Description

CHEMBL539907 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on CHEMBL539907.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122213102D          

 41 45  0  0  1  0            999 V2000
   -1.5350   -7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -6.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -6.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4452   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9337   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -2.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -4.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 24 26  1  6  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 18 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
  6 41  1  0  0  0  0
 16 41  1  0  0  0  0
M  END


  Mrv1652309122213102D          

 41 45  0  0  1  0            999 V2000
   -1.5350   -7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -6.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -6.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4452   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9337   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -2.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -4.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 24 26  1  6  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 18 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
  6 41  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328053

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@]1(C)[C@H](C[C@H](O)[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O7/c1-20(35)40-19-31(5)24-11-12-33(7)25(34(24,8)26(37)17-27(31)41-21(2)36)10-9-22-23-18-30(4,28(38)39)14-13-29(23,3)15-16-32(22,33)6/h9,23-27,37H,10-19H2,1-8H3,(H,38,39)/t23-,24+,25+,26+,27+,29-,30-,31+,32-,33-,34+/m1/s1

> <INCHI_KEY>
JHPUYVYFNUDTGJ-QJPZVTGISA-N

> <FORMULA>
C34H52O7

> <MOLECULAR_WEIGHT>
572.783

> <EXACT_MASS>
572.371304014

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
65.22373882932447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bS,14bS)-10-(acetyloxy)-9-[(acetyloxy)methyl]-12-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

> <JCHEM_LOGP>
4.892708024333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.605795950813938

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615416126054141

> <JCHEM_PKA_STRONGEST_BASIC>
-2.97122485113342

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
155.1741

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bS,14bS)-10-(acetyloxy)-9-[(acetyloxy)methyl]-12-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.865 -13.890   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.598 -12.374   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.778 -11.384   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.151 -11.847   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.883 -10.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.831 -11.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.746  -8.470   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.516  -7.136   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.056  -7.136   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.746  -5.803   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.874  -5.803   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.644  -7.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.076  -5.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.791  -6.610   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.058  -5.093   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.971  -7.600   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.574 -11.137   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.023 -11.335   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   41                                             
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   41                                             
CONECT   17   16                                                            
CONECT   18   16   19   37                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   35                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   29                                             
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   22   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   21   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   18   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40    6   16                                                  
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₂O₇

Average Mass

572.7830 Da

Monoisotopic Mass

572.37130 Da

IUPAC Name

(2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bS,14bS)-10-(acetyloxy)-9-[(acetyloxy)methyl]-12-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

Traditional Name

(2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bS,14bS)-10-(acetyloxy)-9-[(acetyloxy)methyl]-12-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@]1(C)[C@H](C[C@H](O)[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)OC(C)=O

InChI Identifier

InChI=1S/C34H52O7/c1-20(35)40-19-31(5)24-11-12-33(7)25(34(24,8)26(37)17-27(31)41-21(2)36)10-9-22-23-18-30(4,28(38)39)14-13-29(23,3)15-16-32(22,33)6/h9,23-27,37H,10-19H2,1-8H3,(H,38,39)/t23-,24+,25+,26+,27+,29-,30-,31+,32-,33-,34+/m1/s1

InChI Key

JHPUYVYFNUDTGJ-QJPZVTGISA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Hydroxysteroid
11-hydroxysteroid
11-beta-hydroxysteroid
Steroid
Tricarboxylic acid or derivatives
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4.89	ChemAxon
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	155.17 m³·mol⁻¹	ChemAxon
Polarizability	65.22 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24614731

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45268131

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-10-(acetyloxy)-9-[(acetyloxy)methyl]-12-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid (NP0328053)

MOL for NP0328053 ((2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-10-(acetyloxy)-9-[(acetyloxy)methyl]-12-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid)

3D MOL for NP0328053 ((2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-10-(acetyloxy)-9-[(acetyloxy)methyl]-12-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid)

3D SDF for NP0328053 ((2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-10-(acetyloxy)-9-[(acetyloxy)methyl]-12-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid)

3D-SDF for NP0328053 ((2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-10-(acetyloxy)-9-[(acetyloxy)methyl]-12-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid)

PDB for NP0328053 ((2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-10-(acetyloxy)-9-[(acetyloxy)methyl]-12-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid)

3D PDB for NP0328053 ((2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-10-(acetyloxy)-9-[(acetyloxy)methyl]-12-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid)

SMILES for NP0328053 ((2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-10-(acetyloxy)-9-[(acetyloxy)methyl]-12-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid)

INCHI for NP0328053 ((2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-10-(acetyloxy)-9-[(acetyloxy)methyl]-12-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid)

Structure for NP0328053 ((2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-10-(acetyloxy)-9-[(acetyloxy)methyl]-12-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid)

3D Structure for NP0328053 ((2r,4as,6as,6br,8ar,9r,10s,12s,12ar,12bs,14bs)-10-(acetyloxy)-9-[(acetyloxy)methyl]-12-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid)