NP-MRD: Showing NP-Card for 3-{4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate (NP0153012)

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Record Information

Version

2.0

Created at

2022-09-02 09:35:59 UTC

Updated at

2022-09-02 09:35:59 UTC

NP-MRD ID

NP0153012

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate

Description

3-{9-Hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,6-dien-14-yl}-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. 3-{9-Hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,6-dien-14-yl}-1-(2,3,3-trimethyloxiran-2-yl)butan-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


  Mrv1533004161513252D          

 39 43  0  0  0  0            999 V2000
    4.1011    1.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2446    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446    3.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9590    2.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6735    3.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880    4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9183    3.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1058    5.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9183    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 19 38  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004161513252D          

 39 43  0  0  0  0            999 V2000
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    8.3880    1.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0554    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8005    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9755    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4234   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6784   -0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853   -1.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1263   -1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3194   -1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7673   -1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604   -1.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083   -2.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2575   -0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6165    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3615    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7205    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5490    2.0722    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 19 38  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0153012

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC(=O)CC(=O)OC(CC1(C)OC1(C)C)C(C)C1CCC2C3C(O)CC4=CC(=O)C=CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O6S/c1-18(25(17-32(6)29(2,3)38-32)37-26(35)16-27(36)39-7)21-8-9-22-28-23(11-13-31(21,22)5)30(4)12-10-20(33)14-19(30)15-24(28)34/h10,12,14,18,21-25,28,34H,8-9,11,13,15-17H2,1-7H3

> <INCHI_KEY>
ZTHHPKJCQKRAOJ-UHFFFAOYSA-N

> <FORMULA>
C32H46O6S

> <MOLECULAR_WEIGHT>
558.77

> <EXACT_MASS>
558.301510375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
62.310430916726276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl}-1-(trimethyloxiran-2-yl)butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
5.117774236333332

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.874442554394797

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.641445094583144

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6106418448352663

> <JCHEM_POLAR_SURFACE_AREA>
93.20000000000002

> <JCHEM_REFRACTIVITY>
154.6859

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl}-1-(trimethyloxiran-2-yl)butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       7.655   3.267   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       7.655   4.807   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       8.989   5.577   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.989   7.117   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.323   4.807   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.656   5.577   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.656   7.117   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      12.990   4.807   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.324   5.577   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.324   7.117   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.658   7.887   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.647   6.707   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      15.131   9.334   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      16.647   9.067   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.531  10.328   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.135   8.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.658   4.807   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.991   5.577   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.658   3.267   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.903   2.362   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.428   0.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.888   0.897   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.857  -0.247   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.333  -1.712   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.839  -2.032   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.302  -2.856   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.796  -2.536   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.766  -3.681   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.259  -3.360   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.229  -4.505   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.783  -1.896   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.814  -0.751   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.320  -1.072   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.844   0.393   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.351   0.073   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.875   1.537   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.905   2.682   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.412   2.362   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.091   3.868   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   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   11   15   16                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   38                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   38                                                  
CONECT   23   22   24   35                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   27   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   23   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   19   22   39                                             
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Value	Source
3-{9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,6-dien-14-yl}-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl 3-(methylsulfanyl)-3-oxopropanoic acid	Generator
3-{9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,6-dien-14-yl}-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl 3-(methylsulphanyl)-3-oxopropanoate	Generator
3-{9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,6-dien-14-yl}-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl 3-(methylsulphanyl)-3-oxopropanoic acid	Generator
3-{9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl}-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl 3-(methylsulfanyl)-3-oxopropanoic acid	Generator
3-{9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl}-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl 3-(methylsulphanyl)-3-oxopropanoate	Generator
3-{9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl}-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl 3-(methylsulphanyl)-3-oxopropanoic acid	Generator

Chemical Formula

C₃₂H₄₆O₆S

Average Mass

558.7700 Da

Monoisotopic Mass

558.30151 Da

IUPAC Name

3-{9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl}-1-(trimethyloxiran-2-yl)butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate

Traditional Name

3-{9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl}-1-(trimethyloxiran-2-yl)butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate

CAS Registry Number

Not Available

SMILES

CSC(=O)CC(=O)OC(CC1(C)OC1(C)C)C(C)C1CCC2C3C(O)CC4=CC(=O)C=CC4(C)C3CCC12C

InChI Identifier

InChI=1S/C32H46O6S/c1-18(25(17-32(6)29(2,3)38-32)37-26(35)16-27(36)39-7)21-8-9-22-28-23(11-13-31(21,22)5)30(4)12-10-20(33)14-19(30)15-24(28)34/h10,12,14,18,21-25,28,34H,8-9,11,13,15-17H2,1-7H3

InChI Key

ZTHHPKJCQKRAOJ-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
Cholestane-skeleton
Monohydroxy bile acid, alcohol, or derivatives
Steroid ester
3-oxo-delta-1,4-steroid
3-oxosteroid
Oxosteroid
Hydroxysteroid
7-hydroxysteroid
Delta-1,4-steroid
1,3-dicarbonyl compound
Cyclic alcohol
Thiocarboxylic acid ester
Cyclic ketone
Carbothioic s-ester
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Dialkyl ether
Oxirane
Ether
Thiocarboxylic acid or derivatives
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.97	ALOGPS
logP	5.12	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	12.64	ChemAxon
pKa (Strongest Basic)	-0.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.2 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	154.69 m³·mol⁻¹	ChemAxon
Polarizability	62.31 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

14160339

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-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate (NP0153012)

MOL for NP0153012 (3-{4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

3D MOL for NP0153012 (3-{4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

3D SDF for NP0153012 (3-{4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

3D-SDF for NP0153012 (3-{4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

PDB for NP0153012 (3-{4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

3D PDB for NP0153012 (3-{4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

SMILES for NP0153012 (3-{4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

INCHI for NP0153012 (3-{4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

Structure for NP0153012 (3-{4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

3D Structure for NP0153012 (3-{4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)