NP-MRD: Showing NP-Card for acetylaposerratinine (NP0040600)

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Record Information

Version

2.0

Created at

2021-06-20 22:43:20 UTC

Updated at

2021-06-30 00:14:36 UTC

NP-MRD ID

NP0040600

Secondary Accession Numbers

None

Natural Product Identification

Common Name

acetylaposerratinine

Provided By

JEOL Database JEOL Logo

Description

8Alpha-Acetoxy-13beta-hydroxy-13,14-dihydrofawcettidine belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. acetylaposerratinine is found in Lycopodium species and Phlegmariurus reflexus. acetylaposerratinine was first documented in 2011 (Katakawa, K., et al.). Based on a literature review very few articles have been published on 8alpha-Acetoxy-13beta-hydroxy-13,14-dihydrofawcettidine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100433D          

 50 53  0  0  0  0            999 V2000
   -5.4890    0.6424    1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   -0.4888    1.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522   -1.3378    2.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3855   -1.6363   -0.9973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6587   -1.8639   -1.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9160    0.8897   -1.3381 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.4579   -1.0924    1.3358 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212100433D          

 50 53  0  0  0  0            999 V2000
   -5.4890    0.6424    1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   -0.4888    1.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0724    2.3003   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 15  1  0  0  0  0
 19 18  1  0  0  0  0
 18 16  1  0  0  0  0
  9 11  1  0  0  0  0
 19  5  1  0  0  0  0
 20  9  1  0  0  0  0
  5  6  1  0  0  0  0
 14 13  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 20 21  1  6  0  0  0
  6  7  1  0  0  0  0
 19 44  1  1  0  0  0
 11 23  1  0  0  0  0
 16 17  2  0  0  0  0
 23 22  1  0  0  0  0
 15 41  1  1  0  0  0
 13 12  1  0  0  0  0
  5  4  1  0  0  0  0
 21 22  1  0  0  0  0
  4  2  1  0  0  0  0
 15 14  1  0  0  0  0
  2  1  1  0  0  0  0
 15 16  1  0  0  0  0
  2  3  2  0  0  0  0
 12 11  1  0  0  0  0
  5 27  1  1  0  0  0
 20 19  1  0  0  0  0
  9 10  1  1  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
  6 28  1  1  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 10 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040600

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12N3C([H])([H])C([H])([H])C([H])([H])[C@]11[C@@]([H])(C(=O)C([H])([H])[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO4/c1-11-10-18(22)17-6-4-8-19(18)7-3-5-13(17)15(21)9-14(17)16(11)23-12(2)20/h11,13-14,16,22H,3-10H2,1-2H3/t11-,13+,14+,16-,17+,18-/m0/s1

> <INCHI_KEY>
AKCWSFCMVXYCNL-YFMQAAEASA-N

> <FORMULA>
C18H27NO4

> <MOLECULAR_WEIGHT>
321.417

> <EXACT_MASS>
321.194008353

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.28099742732269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4S,5S,6S,9S)-2-hydroxy-4-methyl-8-oxo-13-azatetracyclo[7.7.0.0^{1,6}.0^{2,13}]hexadecan-5-yl acetate

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.3850635813333336

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.376916996762816

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.800732407133005

> <JCHEM_PKA_STRONGEST_BASIC>
8.407024891073286

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
84.96740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5S,6S,9S)-2-hydroxy-4-methyl-8-oxo-13-azatetracyclo[7.7.0.0^{1,6}.0^{2,13}]hexadecan-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   -5.4890    0.6424    1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   -0.4888    1.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522   -1.3378    2.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894   -0.4167    0.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974   -1.4606    0.4979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3855   -1.6363   -0.9973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6587   -1.8639   -1.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157   -0.4206   -1.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624   -0.2140   -0.8091 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4485   -1.4232   -1.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    0.8934   -1.4425 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    0.8897   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    0.9679    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.2048    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -0.2480    1.5793 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6521   -1.6597    2.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -2.2167    2.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -2.3137    1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -1.0924    1.3358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4704   -0.0286    0.7220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0863    1.3754    1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    2.5172    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    2.2153   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1602    0.5600    2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566    1.5949    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0872    0.5935    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -2.4023    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -2.5343   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.9836   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072   -2.0882   -2.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286   -2.7113   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -0.5937   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534    0.4683   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677   -1.3972   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108    1.7213   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    0.0030   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    0.9656   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520    1.9163    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479   -1.1397    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529   -0.1900    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081    0.4219    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -2.9539    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564   -2.9026    2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -0.6887    2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    1.4071    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210    1.5761    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    2.7476    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    3.4258    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011    3.0093   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    2.3003   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 15  1  0
 19 18  1  0
 18 16  1  0
  9 11  1  0
 19  5  1  0
 20  9  1  0
  5  6  1  0
 14 13  1  0
  6  8  1  0
  8  9  1  0
 20 21  1  6
  6  7  1  0
 19 44  1  1
 11 23  1  0
 16 17  2  0
 23 22  1  0
 15 41  1  1
 13 12  1  0
  5  4  1  0
 21 22  1  0
  4  2  1  0
 15 14  1  0
  2  1  1  0
 15 16  1  0
  2  3  2  0
 12 11  1  0
  5 27  1  1
 20 19  1  0
  9 10  1  1
 14 39  1  0
 14 40  1  0
 13 37  1  0
 13 38  1  0
 12 35  1  0
 12 36  1  0
 21 45  1  0
 21 46  1  0
 23 49  1  0
 23 50  1  0
 22 47  1  0
 22 48  1  0
 18 42  1  0
 18 43  1  0
  6 28  1  1
  8 32  1  0
  8 33  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 10 34  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.489   0.642   1.686  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.508  -0.489   1.712  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.452  -1.338   2.589  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.689  -0.417   0.626  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.697  -1.461   0.498  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.385  -1.636  -0.997  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.659  -1.864  -1.819  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.616  -0.421  -1.543  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.262  -0.214  -0.809  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.449  -1.423  -1.043  0.00  0.00           O+0
HETATM   11  N   UNK     0       0.456   0.893  -1.442  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.916   0.890  -1.338  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.555   0.968   0.044  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.227  -0.205   0.948  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.830  -0.248   1.579  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.652  -1.660   2.127  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.463  -2.217   2.860  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.611  -2.314   1.667  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.458  -1.092   1.336  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.470  -0.029   0.722  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.086   1.375   1.002  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.368   2.517   0.306  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.120   2.215  -1.168  0.00  0.00           C+0
HETATM   24  H   UNK     0      -6.160   0.560   2.546  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.957   1.595   1.747  0.00  0.00           H+0
HETATM   26  H   UNK     0      -6.087   0.594   0.773  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.129  -2.402   0.864  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.767  -2.534  -1.118  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.310  -0.984  -1.817  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.407  -2.088  -2.862  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.229  -2.711  -1.424  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.424  -0.594  -2.612  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.253   0.468  -1.481  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.668  -1.397  -1.991  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.311   1.721  -1.938  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.310   0.003  -1.852  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.643   0.966  -0.111  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.352   1.916   0.543  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.448  -1.140   0.416  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.953  -0.190   1.774  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.808   0.422   2.449  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.401  -2.954   0.807  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.056  -2.903   2.473  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.809  -0.689   2.298  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.127   1.407   0.667  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.121   1.576   2.081  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.560   2.748   0.831  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.978   3.426   0.386  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.501   3.009  -1.601  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.072   2.300  -1.706  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   19    6    4   27                                             
CONECT    6    5    8    7   28                                             
CONECT    7    6   29   30   31                                             
CONECT    8    6    9   32   33                                             
CONECT    9   11   20    8   10                                             
CONECT   10    9   34                                                       
CONECT   11    9   23   12                                                  
CONECT   12   13   11   35   36                                             
CONECT   13   14   12   37   38                                             
CONECT   14   13   15   39   40                                             
CONECT   15   20   41   14   16                                             
CONECT   16   18   17   15                                                  
CONECT   17   16                                                            
CONECT   18   19   16   42   43                                             
CONECT   19   18    5   44   20                                             
CONECT   20   15    9   21   19                                             
CONECT   21   20   22   45   46                                             
CONECT   22   23   21   47   48                                             
CONECT   23   11   22   49   50                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    5                                                            
CONECT   28    6                                                            
CONECT   29    7                                                            
CONECT   30    7                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34   10                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   21                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

RDKit          3D

50 53  0  0  0  0  0  0  0  0999 V2000
   -5.4890    0.6424    1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   -0.4888    1.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522   -1.3378    2.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894   -0.4167    0.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974   -1.4606    0.4979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3855   -1.6363   -0.9973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6587   -1.8639   -1.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157   -0.4206   -1.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624   -0.2140   -0.8091 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4485   -1.4232   -1.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    0.8934   -1.4425 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    0.8897   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    0.9679    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.2048    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -0.2480    1.5793 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6521   -1.6597    2.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -2.2167    2.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -2.3137    1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -1.0924    1.3358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4704   -0.0286    0.7220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0863    1.3754    1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    2.5172    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    2.2153   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1602    0.5600    2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566    1.5949    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0872    0.5935    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -2.4023    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -2.5343   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.9836   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072   -2.0882   -2.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286   -2.7113   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -0.5937   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534    0.4683   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677   -1.3972   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108    1.7213   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    0.0030   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    0.9656   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520    1.9163    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479   -1.1397    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529   -0.1900    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081    0.4219    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -2.9539    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564   -2.9026    2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -0.6887    2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    1.4071    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210    1.5761    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    2.7476    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    3.4258    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011    3.0093   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    2.3003   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 15  1  0
 19 18  1  0
 18 16  1  0
  9 11  1  0
 19  5  1  0
 20  9  1  0
  5  6  1  0
 14 13  1  0
  6  8  1  0
  8  9  1  0
 20 21  1  6
  6  7  1  0
 19 44  1  1
 11 23  1  0
 16 17  2  0
 23 22  1  0
 15 41  1  1
 13 12  1  0
  5  4  1  0
 21 22  1  0
  4  2  1  0
 15 14  1  0
  2  1  1  0
 15 16  1  0
  2  3  2  0
 12 11  1  0
  5 27  1  1
 20 19  1  0
  9 10  1  1
 14 39  1  0
 14 40  1  0
 13 37  1  0
 13 38  1  0
 12 35  1  0
 12 36  1  0
 21 45  1  0
 21 46  1  0
 23 49  1  0
 23 50  1  0
 22 47  1  0
 22 48  1  0
 18 42  1  0
 18 43  1  0
  6 28  1  1
  8 32  1  0
  8 33  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 10 34  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
8a-Acetoxy-13b-hydroxy-13,14-dihydrofawcettidine	Generator
8Α-acetoxy-13β-hydroxy-13,14-dihydrofawcettidine	Generator

Chemical Formula

C₁₈H₂₇NO₄

Average Mass

321.4170 Da

Monoisotopic Mass

321.19401 Da

IUPAC Name

(1S,2S,4S,5S,6S,9S)-2-hydroxy-4-methyl-8-oxo-13-azatetracyclo[7.7.0.0^{1,6}.0^{2,13}]hexadecan-5-yl acetate

Traditional Name

(1S,2S,4S,5S,6S,9S)-2-hydroxy-4-methyl-8-oxo-13-azatetracyclo[7.7.0.0^{1,6}.0^{2,13}]hexadecan-5-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12N3C([H])([H])C([H])([H])C([H])([H])[C@]11[C@@]([H])(C(=O)C([H])([H])[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])C([H])([H])C3([H])[H]

InChI Identifier

InChI=1S/C18H27NO4/c1-11-10-18(22)17-6-4-8-19(18)7-3-5-13(17)15(21)9-14(17)16(11)23-12(2)20/h11,13-14,16,22H,3-10H2,1-2H3/t11-,13+,14+,16-,17+,18-/m0/s1

InChI Key

AKCWSFCMVXYCNL-YFMQAAEASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lycopodium species	JEOL database	Katakawa, K., et al, Tetrahedron, 67, 6561 (2011)
Phlegmariurus reflexus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaspirodecane derivatives

Sub Class

Not Available

Direct Parent

Azaspirodecane derivatives

Alternative Parents

Substituents

Azaspirodecane
Quinolidine
Azepane
Piperidine
Cyclic alcohol
Carboxylic acid ester
Hemiaminal
Ketone
Alkanolamine
Carboxylic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	1.06	ALOGPS
logP	1.39	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.8	ChemAxon
pKa (Strongest Basic)	8.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.84 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	84.97 m³·mol⁻¹	ChemAxon
Polarizability	34.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

101961519

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Katakawa, K., et al. (2011). Katakawa, K., et al, Tetrahedron, 67, 6561 (2011). Tetrahedron.

Showing NP-Card for acetylaposerratinine (NP0040600)

MOL for NP0040600 (acetylaposerratinine)

3D MOL for NP0040600 (acetylaposerratinine)

3D SDF for NP0040600 (acetylaposerratinine)

3D-SDF for NP0040600 (acetylaposerratinine)

PDB for NP0040600 (acetylaposerratinine)

3D PDB for NP0040600 (acetylaposerratinine)

SMILES for NP0040600 (acetylaposerratinine)

INCHI for NP0040600 (acetylaposerratinine)

Structure for NP0040600 (acetylaposerratinine)

3D Structure for NP0040600 (acetylaposerratinine)