NP-MRD: Showing NP-Card for 15',16',19'-tris(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-5-ylmethyl acetate (NP0157546)

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Record Information

Version

2.0

Created at

2022-09-02 14:57:22 UTC

Updated at

2022-09-02 14:57:22 UTC

NP-MRD ID

NP0157546

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15',16',19'-tris(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-5-ylmethyl acetate

Description

[15',16',19'-Tris(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-5-yl]methyl acetate belongs to the class of organic compounds known as furospirostanes and derivatives. These are heterocyclic steroids containing a furospirostane moiety, which a skeleton characterized by the presence of a 1,6-dioxaspiro[4.4]Nonane ring system and an androstane moiety. [15',16',19'-Tris(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-5-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251507192D          

 45 50  0  0  0  0            999 V2000
    6.9776   -4.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993   -3.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8310   -3.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6946   -2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262   -1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0148   -2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8383   -2.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2062   -1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0296   -1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3975   -0.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2209   -0.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5888   -0.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765   -1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4852   -2.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3086   -2.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7642   -2.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5876   -2.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3963   -3.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5729   -3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1173   -3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8519   -4.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6753   -4.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0432   -3.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1309   -4.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786   -2.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0718   -1.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692   -0.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -0.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826   -0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221   -2.2741    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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  2  0  0  0  0
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  9 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 21 30  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 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
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 38 40  1  0  0  0  0
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 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 38 45  1  0  0  0  0
 35 45  1  0  0  0  0
M  END

     RDKit          3D

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 32 77  1  0
 32 78  1  0
 32 79  1  0
  9 56  1  0
  9 57  1  0
  8 54  1  0
  8 55  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  5 49  1  0
  5 50  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
M  END


  Mrv1533004251507192D          

 45 50  0  0  0  0            999 V2000
    6.9776   -4.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993   -3.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8310   -3.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6946   -2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262   -1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0148   -2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8383   -2.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2062   -1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0296   -1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3975   -0.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2209   -0.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5888   -0.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765   -1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4852   -2.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3086   -2.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7642   -2.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5876   -2.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9555   -2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4999   -1.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7789   -2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3963   -3.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5729   -3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1173   -3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7494   -3.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2938   -3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9260   -3.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1025   -3.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6470   -3.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039   -3.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8519   -4.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6753   -4.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0432   -3.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1309   -4.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786   -2.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -2.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428   -3.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3268   -3.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904   -2.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955   -2.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878   -1.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718   -1.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692   -0.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -0.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826   -0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221   -2.2741    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 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  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  7 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
  3 28  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 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
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 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
 38 45  1  0  0  0  0
 35 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157546

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CC(OC(C)=O)C5CC(OC(C)=O)C(CC5(C)C4CCC23C)OC(C)=O)OC11CCC(C)(COC(C)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O10/c1-18-31-29(44-35(18)12-11-32(6,45-35)17-40-19(2)36)14-25-23-13-27(41-20(3)37)26-15-28(42-21(4)38)30(43-22(5)39)16-34(26,8)24(23)9-10-33(25,31)7/h18,23-31H,9-17H2,1-8H3

> <INCHI_KEY>
BEJVBOOFCAJEJN-UHFFFAOYSA-N

> <FORMULA>
C35H52O10

> <MOLECULAR_WEIGHT>
632.791

> <EXACT_MASS>
632.356047874

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
70.90885485680033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[15',16',19'-tris(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-5-yl]methyl acetate

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.5544184076666636

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.075211716322245

> <JCHEM_POLAR_SURFACE_AREA>
123.66000000000001

> <JCHEM_REFRACTIVITY>
160.504

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15',16',19'-tris(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-5-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      13.025  -7.926   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.252  -6.403   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.618  -5.691   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.363  -4.173   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.729  -3.461   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.828  -4.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.365  -4.446   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.051  -3.067   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.589  -2.973   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      21.275  -1.594   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      22.812  -1.500   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      23.499  -0.121   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      23.663  -2.784   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.439  -4.257   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.976  -4.162   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.826  -5.446   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      25.364  -5.352   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      26.050  -3.973   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      25.200  -2.689   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      27.587  -3.879   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.140  -6.825   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.603  -6.919   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.752  -5.635   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.066  -7.014   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.215  -5.730   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.528  -7.108   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.991  -7.203   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.141  -5.919   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.314  -7.218   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      23.990  -8.108   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      25.527  -8.014   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      26.214  -6.636   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      26.378  -9.298   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.840  -3.946   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.153  -5.324   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.467  -6.702   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.943  -6.475   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.689  -4.956   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.205  -5.368   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.124  -3.524   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.601  -3.297   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.036  -1.864   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.513  -1.637   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.994  -0.658   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.055  -4.245   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   28                                                  
CONECT    7    6    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   14   24   25                                             
CONECT   24   23                                                            
CONECT   25   23    7   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    3    6   29                                             
CONECT   29   28                                                            
CONECT   30   21   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    4   35                                                       
CONECT   35   34    2   36   45                                             
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   45                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   38   35                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
[15',16',19'-Tris(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0,.0,.0,]icosane]-5-yl]methyl acetic acid	Generator
[15',16',19'-Tris(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-5-yl]methyl acetic acid	Generator

Chemical Formula

C₃₅H₅₂O₁₀

Average Mass

632.7910 Da

Monoisotopic Mass

632.35605 Da

IUPAC Name

[15',16',19'-tris(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-5-yl]methyl acetate

Traditional Name

15',16',19'-tris(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-5-ylmethyl acetate

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CC(OC(C)=O)C5CC(OC(C)=O)C(CC5(C)C4CCC23C)OC(C)=O)OC11CCC(C)(COC(C)=O)O1

InChI Identifier

InChI=1S/C35H52O10/c1-18-31-29(44-35(18)12-11-32(6,45-35)17-40-19(2)36)14-25-23-13-27(41-20(3)37)26-15-28(42-21(4)38)30(43-22(5)39)16-34(26,8)24(23)9-10-33(25,31)7/h18,23-31H,9-17H2,1-8H3

InChI Key

BEJVBOOFCAJEJN-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 furospirostanes and derivatives. These are heterocyclic steroids containing a furospirostane moiety, which a skeleton characterized by the presence of a 1,6-dioxaspiro[4.4]Nonane ring system and an androstane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Furospirostanes and derivatives

Direct Parent

Furospirostanes and derivatives

Alternative Parents

Substituents

Furospirostane-skeleton
Triterpenoid
Spirostane skeleton
Steroid ester
Tetracarboxylic acid or derivatives
Ketal
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen 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	3.65	ALOGPS
logP	3.55	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	123.66 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	160.5 m³·mol⁻¹	ChemAxon
Polarizability	70.91 Å³	ChemAxon
Number of Rings	6	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 15',16',19'-tris(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-5-ylmethyl acetate (NP0157546)

MOL for NP0157546 (15',16',19'-tris(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-5-ylmethyl acetate)

3D MOL for NP0157546 (15',16',19'-tris(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-5-ylmethyl acetate)

3D SDF for NP0157546 (15',16',19'-tris(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-5-ylmethyl acetate)

3D-SDF for NP0157546 (15',16',19'-tris(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-5-ylmethyl acetate)

PDB for NP0157546 (15',16',19'-tris(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-5-ylmethyl acetate)

3D PDB for NP0157546 (15',16',19'-tris(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-5-ylmethyl acetate)

SMILES for NP0157546 (15',16',19'-tris(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-5-ylmethyl acetate)

INCHI for NP0157546 (15',16',19'-tris(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-5-ylmethyl acetate)

Structure for NP0157546 (15',16',19'-tris(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-5-ylmethyl acetate)

3D Structure for NP0157546 (15',16',19'-tris(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-5-ylmethyl acetate)