NP-MRD: Showing NP-Card for (1r,2s,3z,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (3r)-3-(dimethylamino)-3-phenylpropanoate (NP0230922)

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Record Information

Version

2.0

Created at

2022-09-06 11:32:33 UTC

Updated at

2022-09-06 11:32:33 UTC

NP-MRD ID

NP0230922

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3z,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (3r)-3-(dimethylamino)-3-phenylpropanoate

Description

(1r,2s,3z,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (3r)-3-(dimethylamino)-3-phenylpropanoate is found in Taxus cuspidata.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062213322D          

 48 51  0  0  1  0            999 V2000
    1.1414    9.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    8.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961    8.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    8.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    7.5285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1414    6.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    6.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9366    5.2089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7527    5.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    5.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    6.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816    5.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    4.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295    4.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420    4.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670    4.8734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4909    5.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623    6.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2295    2.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0080    3.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8330    2.0155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2455    1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705    1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330    0.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    2.7299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330    3.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 22 23  2  0  0  0  0
  5 23  1  0  0  0  0
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 22 25  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 39 46  1  1  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

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 42 86  1  0
 43 87  1  0
 44 88  1  0
 45 89  1  0
M  END


  Mrv1652309062213322D          

 48 51  0  0  1  0            999 V2000
    1.1414    9.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    8.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961    8.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    8.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    7.5285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1414    6.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    6.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9366    5.2089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7527    5.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    5.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    6.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816    5.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    4.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295    4.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420    4.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670    4.8734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2831    4.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748    5.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909    5.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623    6.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143    7.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086    6.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961    7.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086    8.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961    6.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    5.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249    5.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795    4.1589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7045    4.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170    3.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9420    3.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670    3.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420    3.4444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2295    2.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080    3.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080    2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330    2.0155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2455    1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705    1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330    0.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    2.7299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330    3.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 39 46  1  1  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0230922

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)[C@H](CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)C\C1=C/[C@H](OC(C)=O)[C@@H]1C[C@H](OC(C)=O)C(C)=C(C(=O)C2=O)C1(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H47NO10/c1-20-28(45-21(2)39)16-26-30(46-22(3)40)15-25-19-37(7,35(44)34(43)33(20)36(26,5)6)31(47-23(4)41)18-29(25)48-32(42)17-27(38(8)9)24-13-11-10-12-14-24/h10-15,26-31H,16-19H2,1-9H3/b25-15+/t26-,27+,28-,29-,30-,31-,37-/m0/s1

> <INCHI_KEY>
GTYRAMWEOJXFPW-UMFWUJHMSA-N

> <FORMULA>
C37H47NO10

> <MOLECULAR_WEIGHT>
665.78

> <EXACT_MASS>
665.319996717

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.83889520110327

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3Z,5S,7S,8S,13S)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1^{4,8}]hexadeca-3,11-dien-5-yl (3R)-3-(dimethylamino)-3-phenylpropanoate

> <JCHEM_LOGP>
4.3232347199999985

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.003238765250455

> <JCHEM_POLAR_SURFACE_AREA>
142.58000000000004

> <JCHEM_REFRACTIVITY>
175.7313999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3Z,5S,7S,8S,13S)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1^{4,8}]hexadeca-3,11-dien-5-yl (3R)-3-(dimethylamino)-3-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       2.131  18.054   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.361  16.721   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.179  16.721   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.131  15.387   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.361  14.053   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.131  12.719   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.361  11.386   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.748   9.723   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.272   9.497   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.229  10.704   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.663  12.136   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.752  10.478   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.978   8.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.428   7.763   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.198   9.097   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.738   9.097   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.262   9.323   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.126  10.759   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.650  10.985   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.356  12.093   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.387  13.238   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.949  12.719   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.179  14.053   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.949  15.387   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.179  11.386   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.485  10.570   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.233   9.847   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.508   7.763   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.048   7.763   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.818   6.430   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.048   5.096   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.358   6.430   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.738   6.430   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.198   6.430   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.428   5.096   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.112   5.096   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.882   6.430   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.882   3.762   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.422   3.762   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.192   2.429   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.732   2.429   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.502   1.095   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.732  -0.239   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.192  -0.239   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.422   1.095   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       4.192   5.096   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       3.422   6.430   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.732   5.096   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   28                                             
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   25                                                  
CONECT   23   22    5   24                                                  
CONECT   24   23                                                            
CONECT   25   22    7   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   16   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34                                                       
CONECT   34   33   14   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   39   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₇NO₁₀

Average Mass

665.7800 Da

Monoisotopic Mass

665.32000 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN(C)[C@H](CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)C\C1=C/[C@H](OC(C)=O)[C@@H]1C[C@H](OC(C)=O)C(C)=C(C(=O)C2=O)C1(C)C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C37H47NO10/c1-20-28(45-21(2)39)16-26-30(46-22(3)40)15-25-19-37(7,35(44)34(43)33(20)36(26,5)6)31(47-23(4)41)18-29(25)48-32(42)17-27(38(8)9)24-13-11-10-12-14-24/h10-15,26-31H,16-19H2,1-9H3/b25-15+/t26-,27+,28-,29-,30-,31-,37-/m0/s1

InChI Key

GTYRAMWEOJXFPW-UMFWUJHMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Taxus cuspidata	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3z,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (3r)-3-(dimethylamino)-3-phenylpropanoate (NP0230922)

MOL for NP0230922 ((1r,2s,3z,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (3r)-3-(dimethylamino)-3-phenylpropanoate)

3D MOL for NP0230922 ((1r,2s,3z,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (3r)-3-(dimethylamino)-3-phenylpropanoate)

3D SDF for NP0230922 ((1r,2s,3z,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (3r)-3-(dimethylamino)-3-phenylpropanoate)

3D-SDF for NP0230922 ((1r,2s,3z,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (3r)-3-(dimethylamino)-3-phenylpropanoate)

PDB for NP0230922 ((1r,2s,3z,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (3r)-3-(dimethylamino)-3-phenylpropanoate)

3D PDB for NP0230922 ((1r,2s,3z,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (3r)-3-(dimethylamino)-3-phenylpropanoate)

SMILES for NP0230922 ((1r,2s,3z,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (3r)-3-(dimethylamino)-3-phenylpropanoate)

INCHI for NP0230922 ((1r,2s,3z,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (3r)-3-(dimethylamino)-3-phenylpropanoate)

Structure for NP0230922 ((1r,2s,3z,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (3r)-3-(dimethylamino)-3-phenylpropanoate)

3D Structure for NP0230922 ((1r,2s,3z,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (3r)-3-(dimethylamino)-3-phenylpropanoate)