NP-MRD: Showing NP-Card for (1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z)-octadec-9-enoate (NP0327404)

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Record Information

Version

2.0

Created at

2022-09-12 09:57:14 UTC

Updated at

2022-09-12 09:57:14 UTC

NP-MRD ID

NP0327404

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z)-octadec-9-enoate

Description

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl (9Z)-octadec-9-enoate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. (1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z)-octadec-9-enoate is found in Goniophlebium mengtzeense. Based on a literature review very few articles have been published on (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl (9Z)-octadec-9-enoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122211572D          

 52 56  0  0  1  0            999 V2000
   -0.6274   -1.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -1.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245   -0.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864   -1.2692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2413   -2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -2.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -0.2146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7044   -0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    0.5701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1274    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9441    2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9441    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  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
 23 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 19 46  1  0  0  0  0
 46 47  1  1  0  0  0
 48 47  1  1  0  0  0
 16 48  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 11 51  1  0  0  0  0
 14 51  1  0  0  0  0
 51 52  1  1  0  0  0
M  END


  Mrv1652309122211572D          

 52 56  0  0  1  0            999 V2000
   -0.6274   -1.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -1.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245   -0.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864   -1.2692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2413   -2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -2.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -0.2146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7044   -0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    0.5701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1274    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9441    2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9441    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  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
 23 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 19 46  1  0  0  0  0
 46 47  1  1  0  0  0
 48 47  1  1  0  0  0
 16 48  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 11 51  1  0  0  0  0
 14 51  1  0  0  0  0
 51 52  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0327404

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C)[C@H](C)CC[C@@H](CC)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C50H86O2/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-45(51)52-44-32-34-49-37-50(49)36-35-47(8)41(39(5)27-28-40(11-2)38(3)4)31-33-48(47,9)43(50)30-29-42(49)46(44,6)7/h18-19,39-44H,3,10-17,20-37H2,1-2,4-9H3/b19-18-/t39-,40-,41-,42+,43+,44+,47-,48+,49-,50+/m1/s1

> <INCHI_KEY>
MLBFWTKVFWKCPU-RHMRGNMGSA-N

> <FORMULA>
C50H86O2

> <MOLECULAR_WEIGHT>
719.236

> <EXACT_MASS>
718.662782009

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
95.91087160950934

> <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)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (9Z)-octadec-9-enoate

> <JCHEM_LOGP>
15.785453386666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042705194715022

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
224.02029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (9Z)-octadec-9-enoate

> <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      -1.171  -3.193   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.202  -2.049   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.726  -0.584   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.708  -2.369   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.184  -3.834   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.690  -4.154   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.738  -1.225   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.245  -1.545   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.275  -0.401   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.782  -0.721   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.799   1.064   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.705   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.799   3.556   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.496   4.612   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.990   7.340   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.990   7.340   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670   5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004   7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.672   7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.339   7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.006   7.700   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.340   8.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.496   0.008   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   51                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   51                                             
CONECT   15   14                                                            
CONECT   16   14   17   48                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   46                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   44                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   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                                                            
CONECT   44   23   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   19   47   48                                             
CONECT   47   46   48                                                       
CONECT   48   47   16   46   49                                             
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   11   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
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-Ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl (9Z)-octadec-9-enoic acid	Generator

Chemical Formula

C₅₀H₈₆O₂

Average Mass

719.2360 Da

Monoisotopic Mass

718.66278 Da

IUPAC Name

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (9Z)-octadec-9-enoate

Traditional Name

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (9Z)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C)[C@H](C)CC[C@@H](CC)C(C)=C

InChI Identifier

InChI=1S/C50H86O2/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-45(51)52-44-32-34-49-37-50(49)36-35-47(8)41(39(5)27-28-40(11-2)38(3)4)31-33-48(47,9)43(50)30-29-42(49)46(44,6)7/h18-19,39-44H,3,10-17,20-37H2,1-2,4-9H3/b19-18-/t39-,40-,41-,42+,43+,44+,47-,48+,49-,50+/m1/s1

InChI Key

MLBFWTKVFWKCPU-RHMRGNMGSA-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

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	15.79	ChemAxon
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	23	ChemAxon
Refractivity	224.02 m³·mol⁻¹	ChemAxon
Polarizability	95.91 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

162887080

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z)-octadec-9-enoate (NP0327404)

MOL for NP0327404 ((1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z)-octadec-9-enoate)

3D MOL for NP0327404 ((1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z)-octadec-9-enoate)

3D SDF for NP0327404 ((1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z)-octadec-9-enoate)

3D-SDF for NP0327404 ((1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z)-octadec-9-enoate)

PDB for NP0327404 ((1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z)-octadec-9-enoate)

3D PDB for NP0327404 ((1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z)-octadec-9-enoate)

SMILES for NP0327404 ((1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z)-octadec-9-enoate)

INCHI for NP0327404 ((1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z)-octadec-9-enoate)

Structure for NP0327404 ((1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z)-octadec-9-enoate)

3D Structure for NP0327404 ((1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z)-octadec-9-enoate)