NP-MRD: Showing NP-Card for (2r)-1-[(1s,2s,3'r,3as,3bs,4r,4'r,9ar,9br,11as)-4-(acetyloxy)-2-hydroxy-3',9a,11a-trimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxetan]-4'-yl]-3-hydroxy-2,3-dimethylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate (NP0175800)

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Record Information

Version

2.0

Created at

2022-09-03 13:20:53 UTC

Updated at

2022-09-03 13:20:53 UTC

NP-MRD ID

NP0175800

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-1-[(1s,2s,3'r,3as,3bs,4r,4'r,9ar,9br,11as)-4-(acetyloxy)-2-hydroxy-3',9a,11a-trimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxetan]-4'-yl]-3-hydroxy-2,3-dimethylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate

Description

(2R)-1-[(1'R,2S,2'R,3R,4R,9'R,10'S,11'S,13'S,15'S)-9'-(acetyloxy)-13'-hydroxy-2',3,15'-trimethyl-5'-oxospiro[oxetane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane]-3',6'-dien-4-yl]-3-hydroxy-2,3-dimethylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate 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. (2r)-1-[(1s,2s,3'r,3as,3bs,4r,4'r,9ar,9br,11as)-4-(acetyloxy)-2-hydroxy-3',9a,11a-trimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxetan]-4'-yl]-3-hydroxy-2,3-dimethylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate is found in Petunia axillaris. Based on a literature review very few articles have been published on (2R)-1-[(1'R,2S,2'R,3R,4R,9'R,10'S,11'S,13'S,15'S)-9'-(acetyloxy)-13'-hydroxy-2',3,15'-trimethyl-5'-oxospiro[oxetane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane]-3',6'-dien-4-yl]-3-hydroxy-2,3-dimethylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032215202D          

 44 48  0  0  1  0            999 V2000
   -0.3244   -0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 36 77  1  0
 36 78  1  0
 38 79  1  0
 38 80  1  0
 38 81  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 42 86  1  0
 42 87  1  0
 42 88  1  0
 43 89  1  0
 43 90  1  0
 43 91  1  0
 44 92  1  0
M  END


  Mrv1652309032215202D          

 44 48  0  0  1  0            999 V2000
   -0.3244   -0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919   -1.0971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795   -1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -0.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -2.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835   -2.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -3.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -1.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -2.2667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6014   -3.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653   -2.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043   -2.0373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3870   -1.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079   -1.2992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1612   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4674   -0.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302   -0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4521   -0.8156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2761   -0.8553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7225   -0.1615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3449    0.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7913    1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4137    1.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154    1.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5466   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9242   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7482   -0.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1259   -1.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9499   -1.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795   -2.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8554   -2.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778   -1.6285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0314   -2.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6537   -1.5888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2073   -2.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833   -2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0057   -1.5094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4892   -2.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251   -2.1201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6470   -2.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577   -1.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -1.2029    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 18 17  1  1  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 19 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 18 37  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  1  1  0  0  0
 14 39  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  6  0  0  0
  9 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175800

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC(=O)CC(=O)O[C@](C)(C[C@H]1O[C@]2([C@@H]1C)[C@@H](O)C[C@H]1[C@H]3[C@@H](CC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]21C)OC(C)=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O9S/c1-18-25(17-33(7,30(3,4)40)43-27(38)16-28(39)44-8)42-34(18)26(37)15-23-29-22(10-12-32(23,34)6)31(5)11-9-21(36)13-20(31)14-24(29)41-19(2)35/h9,11,13,18,22-26,29,37,40H,10,12,14-17H2,1-8H3/t18-,22-,23+,24-,25-,26+,29+,31+,32+,33-,34-/m1/s1

> <INCHI_KEY>
VPJNNWDZJMVSKF-VFRHGELZSA-N

> <FORMULA>
C34H48O9S

> <MOLECULAR_WEIGHT>
632.81

> <EXACT_MASS>
632.3019043

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
68.26715836607902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(1'R,2S,2'R,3R,4R,9'R,10'S,11'S,13'S,15'S)-9'-(acetyloxy)-13'-hydroxy-2',3,15'-trimethyl-5'-oxospiro[oxetane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-3',6'-dien-4-yl]-3-hydroxy-2,3-dimethylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.366253001666667

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.748392622279038

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.71238303707505

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1990618786613823

> <JCHEM_POLAR_SURFACE_AREA>
136.43

> <JCHEM_REFRACTIVITY>
166.6282

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(1'R,2S,2'R,3R,4R,9'R,10'S,11'S,13'S,15'S)-9'-(acetyloxy)-13'-hydroxy-2',3,15'-trimethyl-5'-oxospiro[oxetane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-3',6'-dien-4-yl]-3-hydroxy-2,3-dimethylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.606  -0.528   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -0.358  -2.048   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       1.082  -2.594   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.275  -1.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.329  -4.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.769  -4.660   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.016  -6.180   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.962  -3.685   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.402  -4.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.856  -5.671   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.842  -4.777   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.035  -3.803   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.189  -2.271   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.721  -2.425   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.634  -0.888   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.339  -0.054   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.070  -0.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.044  -1.522   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.582  -1.597   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.415  -0.302   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.710   1.068   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.544   2.363   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.839   3.732   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.082   2.289   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      15.954  -0.376   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.659  -1.745   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.197  -1.819   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.902  -3.188   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      20.440  -3.262   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      18.068  -4.483   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.530  -4.409   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.825  -3.040   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.992  -4.335   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.287  -2.966   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.454  -4.261   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.915  -4.187   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.211  -2.818   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.246  -4.018   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.567  -3.957   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.541  -5.150   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.948  -2.791   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.494  -1.351   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.388  -3.337   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.508  -2.245   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   41                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   39                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   37   39                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   37                                                  
CONECT   19   18   20   34                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   26   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   19   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   18   14   38                                             
CONECT   38   37                                                            
CONECT   39   14   12   40                                                  
CONECT   40   39                                                            
CONECT   41    9   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
(2R)-1-[(1'r,2S,2'r,3R,4R,9'r,10's,11's,13's,15's)-9'-(Acetyloxy)-13'-hydroxy-2',3,15'-trimethyl-5'-oxospiro[oxetane-2,14'-tetracyclo[8.7.0.0,.0,]heptadecane]-3',6'-dien-4-yl]-3-hydroxy-2,3-dimethylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoic acid	Generator
(2R)-1-[(1'r,2S,2'r,3R,4R,9'r,10's,11's,13's,15's)-9'-(Acetyloxy)-13'-hydroxy-2',3,15'-trimethyl-5'-oxospiro[oxetane-2,14'-tetracyclo[8.7.0.0,.0,]heptadecane]-3',6'-dien-4-yl]-3-hydroxy-2,3-dimethylbutan-2-yl 3-(methylsulphanyl)-3-oxopropanoate	Generator
(2R)-1-[(1'r,2S,2'r,3R,4R,9'r,10's,11's,13's,15's)-9'-(Acetyloxy)-13'-hydroxy-2',3,15'-trimethyl-5'-oxospiro[oxetane-2,14'-tetracyclo[8.7.0.0,.0,]heptadecane]-3',6'-dien-4-yl]-3-hydroxy-2,3-dimethylbutan-2-yl 3-(methylsulphanyl)-3-oxopropanoic acid	Generator

Chemical Formula

C₃₄H₄₈O₉S

Average Mass

632.8100 Da

Monoisotopic Mass

632.30190 Da

IUPAC Name

(2R)-1-[(1'R,2S,2'R,3R,4R,9'R,10'S,11'S,13'S,15'S)-9'-(acetyloxy)-13'-hydroxy-2',3,15'-trimethyl-5'-oxospiro[oxetane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-3',6'-dien-4-yl]-3-hydroxy-2,3-dimethylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CSC(=O)CC(=O)O[C@](C)(C[C@H]1O[C@]2([C@@H]1C)[C@@H](O)C[C@H]1[C@H]3[C@@H](CC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]21C)OC(C)=O)C(C)(C)O

InChI Identifier

InChI=1S/C34H48O9S/c1-18-25(17-33(7,30(3,4)40)43-27(38)16-28(39)44-8)42-34(18)26(37)15-23-29-22(10-12-32(23,34)6)31(5)11-9-21(36)13-20(31)14-24(29)41-19(2)35/h9,11,13,18,22-26,29,37,40H,10,12,14-17H2,1-8H3/t18-,22-,23+,24-,25-,26+,29+,31+,32+,33-,34-/m1/s1

InChI Key

VPJNNWDZJMVSKF-VFRHGELZSA-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
Petunia axillaris	LOTUS Database	35616633

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
3-oxo-delta-1,4-steroid
3-oxosteroid
Hydroxysteroid
Oxosteroid
16-beta-hydroxysteroid
16-hydroxysteroid
Delta-1,4-steroid
1,3-dicarbonyl compound
Dicarboxylic acid or derivatives
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Cyclic ketone
Carbothioic s-ester
Ketone
Oxetane
Secondary alcohol
Thiocarboxylic acid ester
Ether
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Organosulfur compound
Carbonyl group
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	3.04	ALOGPS
logP	3.37	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	12.71	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.43 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	166.63 m³·mol⁻¹	ChemAxon
Polarizability	68.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162899280

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-1-[(1s,2s,3'r,3as,3bs,4r,4'r,9ar,9br,11as)-4-(acetyloxy)-2-hydroxy-3',9a,11a-trimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxetan]-4'-yl]-3-hydroxy-2,3-dimethylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate (NP0175800)

MOL for NP0175800 ((2r)-1-[(1s,2s,3'r,3as,3bs,4r,4'r,9ar,9br,11as)-4-(acetyloxy)-2-hydroxy-3',9a,11a-trimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxetan]-4'-yl]-3-hydroxy-2,3-dimethylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

3D MOL for NP0175800 ((2r)-1-[(1s,2s,3'r,3as,3bs,4r,4'r,9ar,9br,11as)-4-(acetyloxy)-2-hydroxy-3',9a,11a-trimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxetan]-4'-yl]-3-hydroxy-2,3-dimethylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

3D SDF for NP0175800 ((2r)-1-[(1s,2s,3'r,3as,3bs,4r,4'r,9ar,9br,11as)-4-(acetyloxy)-2-hydroxy-3',9a,11a-trimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxetan]-4'-yl]-3-hydroxy-2,3-dimethylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

3D-SDF for NP0175800 ((2r)-1-[(1s,2s,3'r,3as,3bs,4r,4'r,9ar,9br,11as)-4-(acetyloxy)-2-hydroxy-3',9a,11a-trimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxetan]-4'-yl]-3-hydroxy-2,3-dimethylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

PDB for NP0175800 ((2r)-1-[(1s,2s,3'r,3as,3bs,4r,4'r,9ar,9br,11as)-4-(acetyloxy)-2-hydroxy-3',9a,11a-trimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxetan]-4'-yl]-3-hydroxy-2,3-dimethylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

3D PDB for NP0175800 ((2r)-1-[(1s,2s,3'r,3as,3bs,4r,4'r,9ar,9br,11as)-4-(acetyloxy)-2-hydroxy-3',9a,11a-trimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxetan]-4'-yl]-3-hydroxy-2,3-dimethylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

SMILES for NP0175800 ((2r)-1-[(1s,2s,3'r,3as,3bs,4r,4'r,9ar,9br,11as)-4-(acetyloxy)-2-hydroxy-3',9a,11a-trimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxetan]-4'-yl]-3-hydroxy-2,3-dimethylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

INCHI for NP0175800 ((2r)-1-[(1s,2s,3'r,3as,3bs,4r,4'r,9ar,9br,11as)-4-(acetyloxy)-2-hydroxy-3',9a,11a-trimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxetan]-4'-yl]-3-hydroxy-2,3-dimethylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

Structure for NP0175800 ((2r)-1-[(1s,2s,3'r,3as,3bs,4r,4'r,9ar,9br,11as)-4-(acetyloxy)-2-hydroxy-3',9a,11a-trimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxetan]-4'-yl]-3-hydroxy-2,3-dimethylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

3D Structure for NP0175800 ((2r)-1-[(1s,2s,3'r,3as,3bs,4r,4'r,9ar,9br,11as)-4-(acetyloxy)-2-hydroxy-3',9a,11a-trimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-2h-spiro[cyclopenta[a]phenanthrene-1,2'-oxetan]-4'-yl]-3-hydroxy-2,3-dimethylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)