NP-MRD: Showing NP-Card for 3-[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'-ylmethyl]-3-hydroxy-2-methylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate (NP0286274)

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Record Information

Version

2.0

Created at

2022-09-09 14:46:45 UTC

Updated at

2022-09-09 14:46:45 UTC

NP-MRD ID

NP0286274

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[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'-ylmethyl]-3-hydroxy-2-methylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate

Description

3-{[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]methyl}-3-hydroxy-2-methylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. 3-[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'-ylmethyl]-3-hydroxy-2-methylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate is found in Petunia axillaris. 3-{[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]methyl}-3-hydroxy-2-methylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261505022D          

 44 48  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004261505022D          

 44 48  0  0  0  0            999 V2000
   -0.5894    1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    0.5315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146    0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    0.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -0.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -1.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -1.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300   -2.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -1.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -2.2667    0.0000 C   0  0  0  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
    3.1863   -1.4953    0.0000 O   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  0  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  0  0  0  0  0  0  0  0  0  0
    5.1251   -2.1201    0.0000 C   0  0  0  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
    5.1612   -0.4755    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
    7.2761   -0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7225   -0.1615    0.0000 C   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  0  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  0  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  0  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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 18 39  1  0  0  0  0
 24 39  1  0  0  0  0
 39 40  1  0  0  0  0
 26 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286274

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC(=O)CC(=O)OC(C)(C)C(C)(O)CC1OC2(C1C)C(O)CC1C3C(CC4=CC(=O)C=CC4(C)C3CCC21C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O9S/c1-18-25(17-33(7,40)30(3,4)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

> <INCHI_KEY>
RZAZCZCTTQAXBM-UHFFFAOYSA-N

> <FORMULA>
C34H48O9S

> <MOLECULAR_WEIGHT>
632.81

> <EXACT_MASS>
632.3019043

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
68.69514480491043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[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]methyl}-3-hydroxy-2-methylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.366253001666667

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.608391238289663

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.694274090914842

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2566245772412437

> <JCHEM_POLAR_SURFACE_AREA>
136.43000000000004

> <JCHEM_REFRACTIVITY>
166.62820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[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-ylmethyl]-3-hydroxy-2-methylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -1.100   2.512   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -0.853   0.992   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       0.587   0.446   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.780   1.420   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.834  -1.074   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.275  -1.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.467  -0.645   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.522  -3.140   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.962  -3.685   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.416  -5.125   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.508  -2.245   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.402  -4.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.856  -5.671   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.948  -2.791   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.842  -4.777   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.035  -3.803   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.189  -2.271   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.721  -2.425   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.567  -3.957   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.541  -5.150   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.634  -0.888   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.339  -0.054   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.070  -0.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.044  -1.522   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.582  -1.597   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.415  -0.302   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.954  -0.376   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.659  -1.745   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.197  -1.819   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.902  -3.188   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      20.440  -3.262   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      18.068  -4.483   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.530  -4.409   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.825  -3.040   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.992  -4.335   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.287  -2.966   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.454  -4.261   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.915  -4.187   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.211  -2.818   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.246  -4.018   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.710   1.068   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.544   2.363   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.839   3.732   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.082   2.289   0.000  0.00  0.00           C+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   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21   39                                             
CONECT   19   18   16   20                                                  
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   39                                                  
CONECT   25   24   26   36                                                  
CONECT   26   25   27   41                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   28   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   25   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   18   24   40                                             
CONECT   40   39                                                            
CONECT   41   26   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
3-{[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]methyl}-3-hydroxy-2-methylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoic acid	Generator
3-{[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]methyl}-3-hydroxy-2-methylbutan-2-yl 3-(methylsulphanyl)-3-oxopropanoate	Generator
3-{[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]methyl}-3-hydroxy-2-methylbutan-2-yl 3-(methylsulphanyl)-3-oxopropanoic acid	Generator
3-{[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]methyl}-3-hydroxy-2-methylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoic acid	Generator
3-{[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]methyl}-3-hydroxy-2-methylbutan-2-yl 3-(methylsulphanyl)-3-oxopropanoate	Generator
3-{[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]methyl}-3-hydroxy-2-methylbutan-2-yl 3-(methylsulphanyl)-3-oxopropanoic acid	Generator

Chemical Formula

C₃₄H₄₈O₉S

Average Mass

632.8100 Da

Monoisotopic Mass

632.30190 Da

IUPAC Name

3-{[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]methyl}-3-hydroxy-2-methylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate

Traditional Name

3-[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-ylmethyl]-3-hydroxy-2-methylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate

CAS Registry Number

Not Available

SMILES

CSC(=O)CC(=O)OC(C)(C)C(C)(O)CC1OC2(C1C)C(O)CC1C3C(CC4=CC(=O)C=CC4(C)C3CCC21C)OC(C)=O

InChI Identifier

InChI=1S/C34H48O9S/c1-18-25(17-33(7,40)30(3,4)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

InChI Key

RZAZCZCTTQAXBM-UHFFFAOYSA-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 oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

24-hydroxysteroid
Steroid ester
3-oxo-delta-1,4-steroid
3-oxosteroid
Hydroxysteroid
Oxosteroid
16-hydroxysteroid
Delta-1,4-steroid
Dicarboxylic acid or derivatives
1,3-dicarbonyl compound
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Carbothioic s-ester
Cyclic ketone
Ketone
Oxetane
Secondary alcohol
Thiocarboxylic acid ester
Ether
Organoheterocyclic compound
Dialkyl ether
Oxacycle
Sulfenyl compound
Carboxylic acid derivative
Thiocarboxylic acid or derivatives
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organosulfur compound
Carbonyl group
Organic oxygen 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	3.08	ALOGPS
logP	3.37	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	-3.3	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	68.7 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

14777865

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[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'-ylmethyl]-3-hydroxy-2-methylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate (NP0286274)

MOL for NP0286274 (3-[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'-ylmethyl]-3-hydroxy-2-methylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

3D MOL for NP0286274 (3-[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'-ylmethyl]-3-hydroxy-2-methylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

3D SDF for NP0286274 (3-[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'-ylmethyl]-3-hydroxy-2-methylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

3D-SDF for NP0286274 (3-[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'-ylmethyl]-3-hydroxy-2-methylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

PDB for NP0286274 (3-[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'-ylmethyl]-3-hydroxy-2-methylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

3D PDB for NP0286274 (3-[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'-ylmethyl]-3-hydroxy-2-methylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

SMILES for NP0286274 (3-[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'-ylmethyl]-3-hydroxy-2-methylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

INCHI for NP0286274 (3-[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'-ylmethyl]-3-hydroxy-2-methylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

Structure for NP0286274 (3-[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'-ylmethyl]-3-hydroxy-2-methylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

3D Structure for NP0286274 (3-[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'-ylmethyl]-3-hydroxy-2-methylbutan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)