NP-MRD: Showing NP-Card for (1's,2s,2's,4's,5s,7's,8'r,9's,12's,13'r,15'r,16'r)-15',16'-bis(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethyl acetate (NP0284674)

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Record Information

Version

2.0

Created at

2022-09-09 12:29:57 UTC

Updated at

2022-09-09 12:29:58 UTC

NP-MRD ID

NP0284674

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1's,2s,2's,4's,5s,7's,8'r,9's,12's,13'r,15'r,16'r)-15',16'-bis(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethyl acetate

Description

[(1'S,2S,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,15'R,16'R)-15',16'-bis(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-en-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. Based on a literature review very few articles have been published on [(1'S,2S,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,15'R,16'R)-15',16'-bis(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-en-5-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092214292D          

 41 46  0  0  1  0            999 V2000
    6.6473   -6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513   -5.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -5.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9871   -4.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911   -4.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3268   -3.4689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5034   -3.5195    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
    5.9221   -2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -2.8521    0.0000 C   0  0  1  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
    7.6946   -2.2354    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    9.8383   -2.3816    0.0000 C   0  0  2  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
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    6.1428   -3.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 39 40  1  6  0  0  0
 10 41  1  0  0  0  0
  6 41  1  0  0  0  0
M  END

     RDKit          3D

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  1 44  1  0
M  END


  Mrv1652309092214292D          

 41 46  0  0  1  0            999 V2000
    6.6473   -6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513   -5.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5034   -3.5195    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
    5.9221   -2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -2.8521    0.0000 C   0  0  1  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
    7.6946   -2.2354    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    9.8383   -2.3816    0.0000 C   0  0  2  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
   11.4852   -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  1  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7789   -2.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3963   -3.6560    0.0000 C   0  0  2  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1309   -4.9810    0.0000 O   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  1  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  1  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  1  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
    7.8310   -3.0490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0993   -3.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9776   -4.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428   -3.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  1  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  6  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 15 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 14 36  1  0  0  0  0
 36 37  1  1  0  0  0
 38 36  1  1  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
 10 39  1  0  0  0  0
 39 40  1  6  0  0  0
 10 41  1  0  0  0  0
  6 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284674

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)[C@@H](C[C@]5(C)[C@H]4CC[C@]23C)OC(C)=O)O[C@]11CC[C@@](C)(COC(C)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C33H48O8/c1-18-29-27(40-33(18)13-12-30(5,41-33)17-37-19(2)34)15-25-23-9-8-22-14-26(38-20(3)35)28(39-21(4)36)16-32(22,7)24(23)10-11-31(25,29)6/h8,18,23-29H,9-17H2,1-7H3/t18-,23+,24-,25-,26+,27-,28+,29-,30-,31-,32-,33-/m0/s1

> <INCHI_KEY>
MVEJUUBSGJMQMO-WTGBQYRWSA-N

> <FORMULA>
C33H48O8

> <MOLECULAR_WEIGHT>
572.739

> <EXACT_MASS>
572.334918506

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
65.1171454356332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1'S,2S,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,15'R,16'R)-15',16'-bis(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-5-yl]methyl acetate

> <JCHEM_LOGP>
4.016478312999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.075725437275776

> <JCHEM_POLAR_SURFACE_AREA>
97.36

> <JCHEM_REFRACTIVITY>
150.61

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2S,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,15'R,16'R)-15',16'-bis(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-5-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      12.408 -11.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.109 -10.379   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.743 -11.091   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      11.176  -8.841   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.877  -8.014   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.943  -6.475   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.406  -6.570   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.689  -4.956   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.055  -4.245   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.153  -5.324   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.840  -3.946   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.363  -4.173   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.729  -3.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.828  -4.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.365  -4.446   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.051  -3.067   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.589  -2.973   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.439  -4.257   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.976  -4.162   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.826  -5.446   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      25.364  -5.352   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      26.050  -3.973   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.200  -2.689   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      27.587  -3.879   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      23.140  -6.825   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      23.990  -8.108   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      25.527  -8.014   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.214  -6.636   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      26.378  -9.298   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      21.603  -6.919   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.752  -5.635   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.066  -7.014   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.215  -5.730   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.528  -7.108   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.991  -7.203   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.141  -5.919   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.314  -7.218   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.618  -5.691   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.252  -6.403   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.025  -7.926   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.467  -6.702   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   41                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   39   41                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   38                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   36                                                  
CONECT   15   14   16   33                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31                                                       
CONECT   31   30   18   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   15   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   14   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   12   39                                                  
CONECT   39   38   10   40                                                  
CONECT   40   39                                                            
CONECT   41   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Value	Source
[(1's,2S,2's,4's,5S,7's,8'r,9's,12's,13'r,15'r,16'r)-15',16'-Bis(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0,.0,.0,]icosan]-18'-en-5-yl]methyl acetic acid	Generator

Chemical Formula

C₃₃H₄₈O₈

Average Mass

572.7390 Da

Monoisotopic Mass

572.33492 Da

IUPAC Name

[(1'S,2S,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,15'R,16'R)-15',16'-bis(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-5-yl]methyl acetate

Traditional Name

(1'S,2S,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,15'R,16'R)-15',16'-bis(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-5-ylmethyl acetate

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)[C@@H](C[C@]5(C)[C@H]4CC[C@]23C)OC(C)=O)O[C@]11CC[C@@](C)(COC(C)=O)O1

InChI Identifier

InChI=1S/C33H48O8/c1-18-29-27(40-33(18)13-12-30(5,41-33)17-37-19(2)34)15-25-23-9-8-22-14-26(38-20(3)35)28(39-21(4)36)16-32(22,7)24(23)10-11-31(25,29)6/h8,18,23-29H,9-17H2,1-7H3/t18-,23+,24-,25-,26+,27-,28+,29-,30-,31-,32-,33-/m0/s1

InChI Key

MVEJUUBSGJMQMO-WTGBQYRWSA-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
Delta-5-steroid
Tricarboxylic acid or derivatives
Ketal
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
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	4.02	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	97.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	150.61 m³·mol⁻¹	ChemAxon
Polarizability	65.12 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

162995549

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1's,2s,2's,4's,5s,7's,8'r,9's,12's,13'r,15'r,16'r)-15',16'-bis(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethyl acetate (NP0284674)

MOL for NP0284674 ((1's,2s,2's,4's,5s,7's,8'r,9's,12's,13'r,15'r,16'r)-15',16'-bis(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethyl acetate)

3D MOL for NP0284674 ((1's,2s,2's,4's,5s,7's,8'r,9's,12's,13'r,15'r,16'r)-15',16'-bis(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethyl acetate)

3D SDF for NP0284674 ((1's,2s,2's,4's,5s,7's,8'r,9's,12's,13'r,15'r,16'r)-15',16'-bis(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethyl acetate)

3D-SDF for NP0284674 ((1's,2s,2's,4's,5s,7's,8'r,9's,12's,13'r,15'r,16'r)-15',16'-bis(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethyl acetate)

PDB for NP0284674 ((1's,2s,2's,4's,5s,7's,8'r,9's,12's,13'r,15'r,16'r)-15',16'-bis(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethyl acetate)

3D PDB for NP0284674 ((1's,2s,2's,4's,5s,7's,8'r,9's,12's,13'r,15'r,16'r)-15',16'-bis(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethyl acetate)

SMILES for NP0284674 ((1's,2s,2's,4's,5s,7's,8'r,9's,12's,13'r,15'r,16'r)-15',16'-bis(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethyl acetate)

INCHI for NP0284674 ((1's,2s,2's,4's,5s,7's,8'r,9's,12's,13'r,15'r,16'r)-15',16'-bis(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethyl acetate)

Structure for NP0284674 ((1's,2s,2's,4's,5s,7's,8'r,9's,12's,13'r,15'r,16'r)-15',16'-bis(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethyl acetate)

3D Structure for NP0284674 ((1's,2s,2's,4's,5s,7's,8'r,9's,12's,13'r,15'r,16'r)-15',16'-bis(acetyloxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-5-ylmethyl acetate)