NP-MRD: Showing NP-Card for n-[(5s,6r,7s,8s,11s,12r)-2,2,12,15,15-pentamethyl-12-nonyl-6,7,8,11-tetrakis[(trimethylsilyl)oxy]-3,13-dioxa-2,15-disilahexadecan-5-yl]ethanimidic acid (NP0293908)

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Record Information

Version

2.0

Created at

2022-09-10 02:10:52 UTC

Updated at

2022-09-10 02:10:52 UTC

NP-MRD ID

NP0293908

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(5s,6r,7s,8s,11s,12r)-2,2,12,15,15-pentamethyl-12-nonyl-6,7,8,11-tetrakis[(trimethylsilyl)oxy]-3,13-dioxa-2,15-disilahexadecan-5-yl]ethanimidic acid

Description

N-[(5S,6R,7S,8S,11S,12R)-2,2,12,15,15-pentamethyl-12-nonyl-6,7,8,11-tetrakis[(trimethylsilyl)oxy]-3,13-dioxa-2,15-disilahexadecan-5-yl]ethanimidic acid belongs to the class of organic compounds known as trialkylheterosilanes. These are organoheterosilanes, bearing a silicon atom linked to three alkyl groups and one heteroatom. n-[(5s,6r,7s,8s,11s,12r)-2,2,12,15,15-pentamethyl-12-nonyl-6,7,8,11-tetrakis[(trimethylsilyl)oxy]-3,13-dioxa-2,15-disilahexadecan-5-yl]ethanimidic acid is found in Talaromyces funiculosus. Based on a literature review very few articles have been published on N-[(5S,6R,7S,8S,11S,12R)-2,2,12,15,15-pentamethyl-12-nonyl-6,7,8,11-tetrakis[(trimethylsilyl)oxy]-3,13-dioxa-2,15-disilahexadecan-5-yl]ethanimidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309102204102D          

 54 53  0  0  1  0            999 V2000
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0638   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    0.3020    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -2.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1908   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -4.3164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6197   -4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342   -4.3164    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   10.7467   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9217   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -4.7289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4763   -4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -4.7289    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -5.5539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4763   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -6.7914    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -5.9664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9052   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -7.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -8.0289    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947   -8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447   -8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -5.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487   -5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -2.2539    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   10.3342   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322   -1.5395    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  6  0  0  0
 10 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  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
 21 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 33 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
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 39 46  1  1  0  0  0
 46 47  2  0  0  0  0
 47 48  1  4  0  0  0
 47 49  1  0  0  0  0
 18 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  END


  Mrv1652309102204102D          

 54 53  0  0  1  0            999 V2000
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0638   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    0.3020    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -2.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1908   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -4.3164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6197   -4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342   -4.3164    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   10.7467   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9217   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -4.7289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4763   -4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -4.7289    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -5.5539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4763   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -6.7914    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -5.9664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9052   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -7.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -8.0289    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947   -8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447   -8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -5.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487   -5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -2.2539    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   10.3342   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322   -1.5395    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  6  0  0  0
 10 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  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
 21 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 33 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
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 39 46  1  1  0  0  0
 46 47  2  0  0  0  0
 47 48  1  4  0  0  0
 47 49  1  0  0  0  0
 18 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC[C@@](C)(OC[Si](C)(C)C)[C@H](CC[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N=C(C)O)O[Si](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H93NO7Si6/c1-22-23-24-25-26-27-28-31-40(3,43-33-49(4,5)6)37(46-52(13,14)15)30-29-36(45-51(10,11)12)39(48-54(19,20)21)38(47-53(16,17)18)35(41-34(2)42)32-44-50(7,8)9/h35-39H,22-33H2,1-21H3,(H,41,42)/t35-,36-,37-,38+,39-,40+/m0/s1

> <INCHI_KEY>
SOTYPNYMOXVXKT-AKUVXLQWSA-N

> <FORMULA>
C40H93NO7Si6

> <MOLECULAR_WEIGHT>
868.694

> <EXACT_MASS>
867.556763549

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
99.50220963065091

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(5S,6R,7S,8S,11S,12R)-2,2,12,15,15-pentamethyl-12-nonyl-6,7,8,11-tetrakis[(trimethylsilyl)oxy]-3,13-dioxa-2,15-disilahexadecan-5-yl]ethanimidic acid

> <JCHEM_LOGP>
13.812300000000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.97357947540626

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.980791454868543

> <JCHEM_PKA_STRONGEST_BASIC>
2.546068462453203

> <JCHEM_POLAR_SURFACE_AREA>
87.97000000000001

> <JCHEM_REFRACTIVITY>
212.03910000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(5S,6R,7S,8S,11S,12R)-2,2,12,15,15-pentamethyl-12-nonyl-6,7,8,11-tetrakis[(trimethylsilyl)oxy]-3,13-dioxa-2,15-disilahexadecan-5-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       1.953  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.956  -3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.186  -4.771   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.726  -2.104   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.956  -0.770   0.000  0.00  0.00           C+0
HETATM   14 Si   UNK     0      14.726   0.564   0.000  0.00  0.00          Si+0
HETATM   15  C   UNK     0      15.496   1.897   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.059  -0.206   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.392   1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.289  -4.207   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.289  -5.747   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.623  -6.517   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.623  -8.057   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.957  -8.827   0.000  0.00  0.00           O+0
HETATM   23 Si   UNK     0      19.290  -8.057   0.000  0.00  0.00          Si+0
HETATM   24  C   UNK     0      20.060  -9.391   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.520  -6.724   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.624  -7.287   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.289  -8.827   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.956  -8.057   0.000  0.00  0.00           O+0
HETATM   29 Si   UNK     0      12.622  -8.827   0.000  0.00  0.00          Si+0
HETATM   30  C   UNK     0      11.852  -7.494   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.392 -10.161   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.288  -9.597   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.289 -10.367   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.956 -11.137   0.000  0.00  0.00           O+0
HETATM   35 Si   UNK     0      13.956 -12.677   0.000  0.00  0.00          Si+0
HETATM   36  C   UNK     0      12.416 -12.677   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.496 -12.677   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.956 -14.217   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.623 -11.137   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.623 -12.677   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      17.957 -13.447   0.000  0.00  0.00           O+0
HETATM   42 Si   UNK     0      17.957 -14.987   0.000  0.00  0.00          Si+0
HETATM   43  C   UNK     0      17.957 -16.527   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.417 -14.987   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.497 -14.987   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      17.957 -10.367   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      19.290 -11.137   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.290 -12.677   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      20.624 -10.367   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.623  -3.437   0.000  0.00  0.00           O+0
HETATM   51 Si   UNK     0      17.957  -4.207   0.000  0.00  0.00          Si+0
HETATM   52  C   UNK     0      19.290  -4.977   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.187  -5.541   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.727  -2.874   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   12   18                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18   10   19   50                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   21   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   27   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   33   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
CONECT   46   39   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   18   51                                                       
CONECT   51   50   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

View in JSmol

Synonyms

Value	Source
N-[(5S,6R,7S,8S,11S,12R)-2,2,12,15,15-Pentamethyl-12-nonyl-6,7,8,11-tetrakis[(trimethylsilyl)oxy]-3,13-dioxa-2,15-disilahexadecan-5-yl]ethanimidate	Generator

Chemical Formula

C₄₀H₉₃NO₇Si₆

Average Mass

868.6940 Da

Monoisotopic Mass

867.55676 Da

IUPAC Name

N-[(5S,6R,7S,8S,11S,12R)-2,2,12,15,15-pentamethyl-12-nonyl-6,7,8,11-tetrakis[(trimethylsilyl)oxy]-3,13-dioxa-2,15-disilahexadecan-5-yl]ethanimidic acid

Traditional Name

N-[(5S,6R,7S,8S,11S,12R)-2,2,12,15,15-pentamethyl-12-nonyl-6,7,8,11-tetrakis[(trimethylsilyl)oxy]-3,13-dioxa-2,15-disilahexadecan-5-yl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCC[C@@](C)(OC[Si](C)(C)C)[C@H](CC[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N=C(C)O)O[Si](C)(C)C

InChI Identifier

InChI=1S/C40H93NO7Si6/c1-22-23-24-25-26-27-28-31-40(3,43-33-49(4,5)6)37(46-52(13,14)15)30-29-36(45-51(10,11)12)39(48-54(19,20)21)38(47-53(16,17)18)35(41-34(2)42)32-44-50(7,8)9/h35-39H,22-33H2,1-21H3,(H,41,42)/t35-,36-,37-,38+,39-,40+/m0/s1

InChI Key

SOTYPNYMOXVXKT-AKUVXLQWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Talaromyces funiculosus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trialkylheterosilanes. These are organoheterosilanes, bearing a silicon atom linked to three alkyl groups and one heteroatom.

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organosilicon compounds

Direct Parent

Trialkylheterosilanes

Alternative Parents

Substituents

Trialkylheterosilane
Silyl ether
Carboximidic acid
Carboximidic acid derivative
Dialkyl ether
Ether
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic metalloid salt
Organic nitrogen compound
Alkylsilane
Organonitrogen compound
Organic salt
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
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	13.81	ChemAxon
pKa (Strongest Acidic)	5.98	ChemAxon
pKa (Strongest Basic)	2.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	87.97 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	212.04 m³·mol⁻¹	ChemAxon
Polarizability	99.5 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

162870109

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(5s,6r,7s,8s,11s,12r)-2,2,12,15,15-pentamethyl-12-nonyl-6,7,8,11-tetrakis[(trimethylsilyl)oxy]-3,13-dioxa-2,15-disilahexadecan-5-yl]ethanimidic acid (NP0293908)

MOL for NP0293908 (n-[(5s,6r,7s,8s,11s,12r)-2,2,12,15,15-pentamethyl-12-nonyl-6,7,8,11-tetrakis[(trimethylsilyl)oxy]-3,13-dioxa-2,15-disilahexadecan-5-yl]ethanimidic acid)

3D MOL for NP0293908 (n-[(5s,6r,7s,8s,11s,12r)-2,2,12,15,15-pentamethyl-12-nonyl-6,7,8,11-tetrakis[(trimethylsilyl)oxy]-3,13-dioxa-2,15-disilahexadecan-5-yl]ethanimidic acid)

3D SDF for NP0293908 (n-[(5s,6r,7s,8s,11s,12r)-2,2,12,15,15-pentamethyl-12-nonyl-6,7,8,11-tetrakis[(trimethylsilyl)oxy]-3,13-dioxa-2,15-disilahexadecan-5-yl]ethanimidic acid)

3D-SDF for NP0293908 (n-[(5s,6r,7s,8s,11s,12r)-2,2,12,15,15-pentamethyl-12-nonyl-6,7,8,11-tetrakis[(trimethylsilyl)oxy]-3,13-dioxa-2,15-disilahexadecan-5-yl]ethanimidic acid)

PDB for NP0293908 (n-[(5s,6r,7s,8s,11s,12r)-2,2,12,15,15-pentamethyl-12-nonyl-6,7,8,11-tetrakis[(trimethylsilyl)oxy]-3,13-dioxa-2,15-disilahexadecan-5-yl]ethanimidic acid)

3D PDB for NP0293908 (n-[(5s,6r,7s,8s,11s,12r)-2,2,12,15,15-pentamethyl-12-nonyl-6,7,8,11-tetrakis[(trimethylsilyl)oxy]-3,13-dioxa-2,15-disilahexadecan-5-yl]ethanimidic acid)

SMILES for NP0293908 (n-[(5s,6r,7s,8s,11s,12r)-2,2,12,15,15-pentamethyl-12-nonyl-6,7,8,11-tetrakis[(trimethylsilyl)oxy]-3,13-dioxa-2,15-disilahexadecan-5-yl]ethanimidic acid)

INCHI for NP0293908 (n-[(5s,6r,7s,8s,11s,12r)-2,2,12,15,15-pentamethyl-12-nonyl-6,7,8,11-tetrakis[(trimethylsilyl)oxy]-3,13-dioxa-2,15-disilahexadecan-5-yl]ethanimidic acid)

Structure for NP0293908 (n-[(5s,6r,7s,8s,11s,12r)-2,2,12,15,15-pentamethyl-12-nonyl-6,7,8,11-tetrakis[(trimethylsilyl)oxy]-3,13-dioxa-2,15-disilahexadecan-5-yl]ethanimidic acid)

3D Structure for NP0293908 (n-[(5s,6r,7s,8s,11s,12r)-2,2,12,15,15-pentamethyl-12-nonyl-6,7,8,11-tetrakis[(trimethylsilyl)oxy]-3,13-dioxa-2,15-disilahexadecan-5-yl]ethanimidic acid)