NP-MRD: Showing NP-Card for (1r,5r,7r,9r,10r,12s,18r,20r,22r,23s,25r)-9-hydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacos-14-en-7-yl acetate (NP0242666)

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Record Information

Version

2.0

Created at

2022-09-07 03:02:12 UTC

Updated at

2022-09-07 03:02:12 UTC

NP-MRD ID

NP0242666

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,5r,7r,9r,10r,12s,18r,20r,22r,23s,25r)-9-hydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacos-14-en-7-yl acetate

Description

(1R,5R,7R,9R,10R,12S,18R,20R,22R,23S,25R)-9-hydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2,5-dihydrofuran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]Hexacos-14-en-7-yl acetate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Based on a literature review very few articles have been published on (1R,5R,7R,9R,10R,12S,18R,20R,22R,23S,25R)-9-hydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2,5-dihydrofuran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]Hexacos-14-en-7-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072205022D          

 42 49  0  0  1  0            999 V2000
    7.4945    4.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732    4.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326    3.5699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8133    3.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    2.4938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7535    2.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515    1.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5708    2.2177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9495    1.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454    1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    1.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5840    1.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    2.1988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8266    2.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672    3.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865    3.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    3.2749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0220    4.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    3.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443    4.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2136    5.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    4.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    2.6248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7040    2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    2.4654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2410    1.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073    2.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4479    3.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286    3.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    2.7510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6306    3.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4113    3.0271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 40 41  1  1  0  0  0
 42 41  1  1  0  0  0
  3 42  1  0  0  0  0
  8 42  1  0  0  0  0
M  END

     RDKit          3D

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    6.3826    2.2948    0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2037    1.3200    0.9976 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4488    0.4318    1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2226   -0.8978    0.4404 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.2271   -0.8194    1.5986 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072205022D          

 42 49  0  0  1  0            999 V2000
    7.4945    4.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732    4.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1687    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454    1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    1.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5840    1.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    2.1988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8266    2.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672    3.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865    3.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    3.2749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0220    4.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    3.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443    4.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    4.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342    5.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827    5.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    5.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    4.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    2.6248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7102    2.4654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    2.4654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2410    1.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073    2.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4479    3.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286    3.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    2.7510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6306    3.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4113    3.0271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 16 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  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
 23 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 20 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  6  0  0  0
 17 37  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 10 40  1  0  0  0  0
 40 41  1  1  0  0  0
 42 41  1  1  0  0  0
  3 42  1  0  0  0  0
  8 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242666

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@@H](C)O[C@@H]2OC3C=C4C[C@@H]5O[C@]55C(CC[C@]6(C)C([C@@H](C[C@]56O)OC(C)=O)C5=CC(=O)OC5)[C@@]4(C)C[C@H]3O[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O10/c1-15-8-20(36-5)27-28(38-15)41-19-10-18-11-24-32(42-24)23(29(18,3)12-21(19)40-27)6-7-30(4)26(17-9-25(34)37-14-17)22(39-16(2)33)13-31(30,32)35/h9-10,15,19-24,26-28,35H,6-8,11-14H2,1-5H3/t15-,19?,20-,21-,22-,23?,24+,26?,27+,28-,29+,30-,31-,32-/m1/s1

> <INCHI_KEY>
LFBZSSHTHCDZHY-COHSSOJCSA-N

> <FORMULA>
C32H42O10

> <MOLECULAR_WEIGHT>
586.678

> <EXACT_MASS>
586.277797552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
62.14429243286639

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,7R,9R,10R,12S,18R,20R,22R,23S,25R)-9-hydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2,5-dihydrofuran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,25}.0^{18,23}]hexacos-14-en-7-yl acetate

> <JCHEM_LOGP>
1.656952304333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.165614733120698

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.818173692014816

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5706793924329605

> <JCHEM_POLAR_SURFACE_AREA>
122.28

> <JCHEM_REFRACTIVITY>
146.63759999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,7R,9R,10R,12S,18R,20R,22R,23S,25R)-9-hydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,25}.0^{18,23}]hexacos-14-en-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      13.990   9.188   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.830   8.175   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.128   6.664   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.585   6.166   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.882   4.655   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.340   4.157   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.723   3.642   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.265   4.140   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.106   3.126   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.648   3.624   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.489   2.611   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.031   3.109   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.871   2.096   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   2.593   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.957   3.091   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.117   4.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.276   5.118   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.979   6.629   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.521   7.126   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.362   6.113   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.908   7.585   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.833   6.297   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.083   7.642   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.446   7.826   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.744   9.337   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.141   9.984   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.399  10.087   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.730   9.039   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.185   4.900   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.326   4.602   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.823   3.145   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.810   1.985   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.334   2.847   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.314   3.852   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.659   4.602   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.317   3.101   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.734   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.436   6.131   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.893   5.633   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.351   5.135   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.511   6.148   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.968   5.651   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   42                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   40                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   37                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   16                                                       
CONECT   16   15   14   17   35                                             
CONECT   17   16   18   37                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   35                                             
CONECT   21   20                                                            
CONECT   22   20   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   23                                                       
CONECT   29   22   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35                                                       
CONECT   35   34   20   16   36                                             
CONECT   36   35                                                            
CONECT   37   17   12   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   10   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41    3    8                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   98    0
END

View in JSmol

Synonyms

Value	Source
(1R,5R,7R,9R,10R,12S,18R,20R,22R,23S,25R)-9-Hydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2,5-dihydrofuran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0,.0,.0,.0,.0,]hexacos-14-en-7-yl acetic acid	Generator

Chemical Formula

C₃₂H₄₂O₁₀

Average Mass

586.6780 Da

Monoisotopic Mass

586.27780 Da

IUPAC Name

Traditional Name

(1R,5R,7R,9R,10R,12S,18R,20R,22R,23S,25R)-9-hydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,25}.0^{18,23}]hexacos-14-en-7-yl acetate

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@@H](C)O[C@@H]2OC3C=C4C[C@@H]5O[C@]55C(CC[C@]6(C)C([C@@H](C[C@]56O)OC(C)=O)C5=CC(=O)OC5)[C@@]4(C)C[C@H]3O[C@@H]12

InChI Identifier

InChI=1S/C32H42O10/c1-15-8-20(36-5)27-28(38-15)41-19-10-18-11-24-32(42-24)23(29(18,3)12-21(19)40-27)6-7-30(4)26(17-9-25(34)37-14-17)22(39-16(2)33)13-31(30,32)35/h9-10,15,19-24,26-28,35H,6-8,11-14H2,1-5H3/t15-,19?,20-,21-,22-,23?,24+,26?,27+,28-,29+,30-,31-,32-/m1/s1

InChI Key

LFBZSSHTHCDZHY-COHSSOJCSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Oxepane
Oxane
Dicarboxylic acid or derivatives
2-furanone
Para-dioxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Dihydrofuran
Cyclic alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	1.66	ChemAxon
pKa (Strongest Acidic)	6.82	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	122.28 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	146.64 m³·mol⁻¹	ChemAxon
Polarizability	62.14 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	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

163060744

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,5r,7r,9r,10r,12s,18r,20r,22r,23s,25r)-9-hydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacos-14-en-7-yl acetate (NP0242666)

MOL for NP0242666 ((1r,5r,7r,9r,10r,12s,18r,20r,22r,23s,25r)-9-hydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacos-14-en-7-yl acetate)

3D MOL for NP0242666 ((1r,5r,7r,9r,10r,12s,18r,20r,22r,23s,25r)-9-hydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacos-14-en-7-yl acetate)

3D SDF for NP0242666 ((1r,5r,7r,9r,10r,12s,18r,20r,22r,23s,25r)-9-hydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacos-14-en-7-yl acetate)

3D-SDF for NP0242666 ((1r,5r,7r,9r,10r,12s,18r,20r,22r,23s,25r)-9-hydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacos-14-en-7-yl acetate)

PDB for NP0242666 ((1r,5r,7r,9r,10r,12s,18r,20r,22r,23s,25r)-9-hydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacos-14-en-7-yl acetate)

3D PDB for NP0242666 ((1r,5r,7r,9r,10r,12s,18r,20r,22r,23s,25r)-9-hydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacos-14-en-7-yl acetate)

SMILES for NP0242666 ((1r,5r,7r,9r,10r,12s,18r,20r,22r,23s,25r)-9-hydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacos-14-en-7-yl acetate)

INCHI for NP0242666 ((1r,5r,7r,9r,10r,12s,18r,20r,22r,23s,25r)-9-hydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacos-14-en-7-yl acetate)

Structure for NP0242666 ((1r,5r,7r,9r,10r,12s,18r,20r,22r,23s,25r)-9-hydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacos-14-en-7-yl acetate)

3D Structure for NP0242666 ((1r,5r,7r,9r,10r,12s,18r,20r,22r,23s,25r)-9-hydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacos-14-en-7-yl acetate)