NP-MRD: Showing NP-Card for 24-Methylene-cycloartanol palmitate (NP0046858)

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Record Information

Version

2.0

Created at

2022-03-17 20:30:40 UTC

Updated at

2022-03-17 20:30:40 UTC

NP-MRD ID

NP0046858

Secondary Accession Numbers

None

Natural Product Identification

Common Name

24-Methylene-cycloartanol palmitate

Description

24-Methylene-cycloartanol palmitate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 24-Methylene-cycloartanol palmitate is found in Goniophlebium mengtzeense. 24-Methylene-cycloartanol palmitate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241212542D          

 51 55  0  0  0  0            999 V2000
    4.3293    2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    1.4802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3293    1.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3293    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    0.2427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9004    1.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9004    1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.2427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1859   -0.1698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7986   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583    2.7177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0438    2.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0438    1.4802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4727    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583    3.5427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4727    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1872    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9017    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6161    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6161    2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9017    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6745   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9601    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2456   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5311    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8167   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1022    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3877   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6732    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570   -0.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    1.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293    1.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
 18  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  3  9  1  1  0  0  0
  8 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
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 12 48  1  1  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  0  0  0  0
 16 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 17 29  1  1  0  0  0
 18 30  1  6  0  0  0
 25 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
  4 50  1  1  0  0  0
  7 51  1  6  0  0  0
M  END


  Mrv0541 02241212542D          

 51 55  0  0  0  0            999 V2000
    4.3293    2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    1.4802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3293    1.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3293    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    0.2427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9004    1.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9004    1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.2427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1859   -0.1698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7986   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732   -0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583    2.7177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0438    2.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0438    1.4802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4727    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583    3.5427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4727    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1872    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9017    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6161    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6161    2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9017    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6745   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9601    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2456   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5311    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8167   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1022    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3877   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6732    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570   -0.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    1.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293    1.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
 18  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  3  9  1  1  0  0  0
  8 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
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 12 48  1  1  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  0  0  0  0
 16 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 17 29  1  1  0  0  0
 18 30  1  6  0  0  0
 25 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
  4 50  1  1  0  0  0
  7 51  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0046858

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC(=C)C(C)C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C47H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(48)49-41-29-31-46-34-47(46)33-32-44(8)38(37(5)25-24-36(4)35(2)3)28-30-45(44,9)40(47)27-26-39(46)43(41,6)7/h35,37-41H,4,10-34H2,1-3,5-9H3/t37-,38-,39+,40+,41+,44-,45+,46-,47+/m1/s1

> <INCHI_KEY>
DSWGTWGCIOOKRQ-ULBDXNRZSA-N

> <FORMULA>
C47H82O2

> <MOLECULAR_WEIGHT>
679.1528

> <EXACT_MASS>
678.631481868

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
90.14134337855695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate

> <ALOGPS_LOGP>
10.56

> <JCHEM_LOGP>
14.813669048333331

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042705194714955

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
209.10070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.081   5.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.748   4.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.748   2.763   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.081   1.993   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.081   0.453   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.748  -0.317   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.414   0.453   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.414   1.993   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.414   3.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.080   2.763   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.747   1.993   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.747   0.453   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.080  -0.317   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.357  -1.677   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.803  -1.677   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.749   5.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.415   4.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.415   2.763   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.082   2.763   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.082   4.303   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.749   6.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.082   7.383   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.415   7.383   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.416   6.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.750   7.383   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.083   6.613   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.083   5.073   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.417   7.383   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.415   5.843   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.415   1.223   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.750   8.923   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -19.926  -0.317   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -18.592   0.453   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -17.258  -0.317   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -15.925   0.453   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.591  -0.317   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.257   0.453   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.924  -0.317   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.590   0.453   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.256  -0.317   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.923   0.453   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.589  -0.317   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.255   0.453   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.922  -0.317   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.588   0.453   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.254  -0.317   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.079   0.453   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.413  -0.317   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.079   1.993   0.000  0.00  0.00           O+0
HETATM   50  H   UNK     0       8.081   3.533   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.414  -1.087   0.000  0.00  0.00           H+0
CONECT    1   17    2                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8    9                                             
CONECT    4    3   18    5   50                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13   51                                             
CONECT    8    7    3    9   10                                             
CONECT    9    8    3                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   48                                                  
CONECT   13   12    7   14   15                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   17   20   21                                                  
CONECT   17    1   16   18   29                                             
CONECT   18    4   19   17   30                                             
CONECT   19   20   18                                                       
CONECT   20   19   16                                                       
CONECT   21   16   22   23                                                  
CONECT   22   21   24                                                       
CONECT   23   21                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31   25                                                            
CONECT   32   33                                                            
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   12   47                                                       
CONECT   49   47                                                            
CONECT   50    4                                                            
CONECT   51    7                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Value	Source
24-Methylene-cycloartanol palmitic acid	Generator

Chemical Formula

C₄₇H₈₂O₂

Average Mass

679.1528 Da

Monoisotopic Mass

678.63148 Da

IUPAC Name

(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate

Traditional Name

(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate

CAS Registry Number

143-20-4

SMILES

[H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC(=C)C(C)C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C3(C)C

InChI Identifier

InChI=1S/C47H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(48)49-41-29-31-46-34-47(46)33-32-44(8)38(37(5)25-24-36(4)35(2)3)28-30-45(44,9)40(47)27-26-39(46)43(41,6)7/h35,37-41H,4,10-34H2,1-3,5-9H3/t37-,38-,39+,40+,41+,44-,45+,46-,47+/m1/s1

InChI Key

DSWGTWGCIOOKRQ-ULBDXNRZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Goniophlebium mengtzeense	LOTUS Database	35616633
Musa x paradisiaca	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Steroid ester
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	10.56	ALOGPS
logP	14.81	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	209.1 m³·mol⁻¹	ChemAxon
Polarizability	90.14 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

FDB006229

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

101933290

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 24-Methylene-cycloartanol palmitate (NP0046858)

MOL for NP0046858 (24-Methylene-cycloartanol palmitate)

3D MOL for NP0046858 (24-Methylene-cycloartanol palmitate)

3D SDF for NP0046858 (24-Methylene-cycloartanol palmitate)

3D-SDF for NP0046858 (24-Methylene-cycloartanol palmitate)

PDB for NP0046858 (24-Methylene-cycloartanol palmitate)

3D PDB for NP0046858 (24-Methylene-cycloartanol palmitate)

SMILES for NP0046858 (24-Methylene-cycloartanol palmitate)

INCHI for NP0046858 (24-Methylene-cycloartanol palmitate)

Structure for NP0046858 (24-Methylene-cycloartanol palmitate)

3D Structure for NP0046858 (24-Methylene-cycloartanol palmitate)