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 acetate (NP0250726)

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Record Information

Version

2.0

Created at

2022-09-07 13:38:50 UTC

Updated at

2022-09-07 13:38:50 UTC

NP-MRD ID

NP0250726

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 acetate

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 acetate 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 acetate 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 acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241510182D          

 40 44  0  0  0  0            999 V2000
    5.6470   -2.7590    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
    4.3043   -2.0373    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
    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
    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
    1.3510   -1.6819    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
   -0.0594   -1.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445   -3.0181    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
    5.1612   -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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 16 35  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END


  Mrv1533004241510182D          

 40 44  0  0  0  0            999 V2000
    5.6470   -2.7590    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
    4.3043   -2.0373    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
    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
    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
    1.3510   -1.6819    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
   -0.0594   -1.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445   -3.0181    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
    5.1612   -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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 16 35  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250726

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(CC(C)(O)C(C)(C)OC(C)=O)OC11C(O)CC2C3C(CC4=CC(=O)C=CC4(C)C3CCC12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O8/c1-17-25(16-31(8,37)28(4,5)39-19(3)34)40-32(17)26(36)15-23-27-22(10-12-30(23,32)7)29(6)11-9-21(35)13-20(29)14-24(27)38-18(2)33/h9,11,13,17,22-27,36-37H,10,12,14-16H2,1-8H3

> <INCHI_KEY>
ZPYCKTAJSIRKLD-UHFFFAOYSA-N

> <FORMULA>
C32H46O8

> <MOLECULAR_WEIGHT>
558.712

> <EXACT_MASS>
558.319268441

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.7890110340758

> <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 acetate

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.5735009926666637

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.176480627793854

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.55852084825386

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2566245772412437

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
149.2193

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-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 acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      10.541  -5.150   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.567  -3.957   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.035  -3.803   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.842  -4.777   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.402  -4.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.856  -5.671   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.948  -2.791   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.962  -3.685   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.416  -5.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.508  -2.245   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.522  -3.140   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.329  -4.114   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.111  -3.568   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.576  -5.634   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.189  -2.271   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.721  -2.425   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.634  -0.888   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.339  -0.054   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.070  -0.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.044  -1.522   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.582  -1.597   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.415  -0.302   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.954  -0.376   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.659  -1.745   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.197  -1.819   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.902  -3.188   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.440  -3.262   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.068  -4.483   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.530  -4.409   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.825  -3.040   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.992  -4.335   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.287  -2.966   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.454  -4.261   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.915  -4.187   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.211  -2.818   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.246  -4.018   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.710   1.068   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.544   2.363   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.839   3.732   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.082   2.289   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    3   16                                                       
CONECT   16   15    2   17   35                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   35                                                  
CONECT   21   20   22   32                                                  
CONECT   22   21   23   37                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   24   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   21   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   16   20   36                                             
CONECT   36   35                                                            
CONECT   37   22   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    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 acetic 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 acetic acid	Generator

Chemical Formula

C₃₂H₄₆O₈

Average Mass

558.7120 Da

Monoisotopic Mass

558.31927 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 acetate

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 acetate

CAS Registry Number

Not Available

SMILES

CC1C(CC(C)(O)C(C)(C)OC(C)=O)OC11C(O)CC2C3C(CC4=CC(=O)C=CC4(C)C3CCC12C)OC(C)=O

InChI Identifier

InChI=1S/C32H46O8/c1-17-25(16-31(8,37)28(4,5)39-19(3)34)40-32(17)26(36)15-23-27-22(10-12-30(23,32)7)29(6)11-9-21(35)13-20(29)14-24(27)38-18(2)33/h9,11,13,17,22-27,36-37H,10,12,14-16H2,1-8H3

InChI Key

ZPYCKTAJSIRKLD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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
16-hydroxysteroid
Oxosteroid
Delta-1,4-steroid
Dicarboxylic acid or derivatives
Cyclic alcohol
Tertiary alcohol
Oxetane
Secondary alcohol
Ketone
Cyclic ketone
Carboxylic acid ester
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
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	3.13	ALOGPS
logP	2.57	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.56	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	149.22 m³·mol⁻¹	ChemAxon
Polarizability	61.79 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

Not Available

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 acetate (NP0250726)

MOL for NP0250726 (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 acetate)

3D MOL for NP0250726 (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 acetate)

3D SDF for NP0250726 (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 acetate)

3D-SDF for NP0250726 (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 acetate)

PDB for NP0250726 (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 acetate)

3D PDB for NP0250726 (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 acetate)

SMILES for NP0250726 (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 acetate)

INCHI for NP0250726 (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 acetate)

Structure for NP0250726 (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 acetate)

3D Structure for NP0250726 (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 acetate)