NP-MRD: Showing NP-Card for 5-(acetyloxy)-5-{2,7-dihydroxy-3',9a,11a-trimethyl-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl}-2,3,4-trimethylpentan-2-yl acetate (NP0254332)

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Record Information

Version

2.0

Created at

2022-09-07 18:27:52 UTC

Updated at

2022-09-07 18:27:53 UTC

NP-MRD ID

NP0254332

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(acetyloxy)-5-{2,7-dihydroxy-3',9a,11a-trimethyl-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl}-2,3,4-trimethylpentan-2-yl acetate

Description

5-(Acetyloxy)-5-{5',13'-dihydroxy-2',3,15'-trimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane]-3-yl}-2,3,4-trimethylpentan-2-yl acetate belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. 5-(acetyloxy)-5-{2,7-dihydroxy-3',9a,11a-trimethyl-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl}-2,3,4-trimethylpentan-2-yl acetate is found in Isis hippuris. 5-(Acetyloxy)-5-{5',13'-dihydroxy-2',3,15'-trimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane]-3-yl}-2,3,4-trimethylpentan-2-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241517352D          

 40 44  0  0  0  0            999 V2000
    3.1095   -1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -2.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477   -4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513   -3.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096   -3.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -3.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -3.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -4.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895   -3.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8314   -3.0758    0.0000 O   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
  3  4  1  0  0  0  0
  3  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
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
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 38 39  1  0  0  0  0
 20 39  1  0  0  0  0
 24 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241517352D          

 40 44  0  0  0  0            999 V2000
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    2.0513   -3.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096   -3.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -3.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -3.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -4.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895   -3.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023   -3.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314   -3.0758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859   -4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350   -2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -2.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2035   -1.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156   -1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9565   -0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560   -0.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208   -0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0769   -0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5127   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3373   -0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5506   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9393   -1.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7638   -1.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5034   -2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6789   -2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2902   -1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8543   -2.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656   -1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298   -2.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2052   -2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165   -1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098   -2.2328    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
  3  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
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 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
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 20 39  1  0  0  0  0
 24 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254332

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(C)C(C)(C)OC(C)=O)C(OC(C)=O)C1(C)OC11C(O)CC2C3CCC4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O7/c1-18(19(2)29(5,6)39-21(4)35)28(38-20(3)34)32(9)33(40-32)27(37)17-26-24-11-10-22-16-23(36)12-14-30(22,7)25(24)13-15-31(26,33)8/h18-19,22-28,36-37H,10-17H2,1-9H3

> <INCHI_KEY>
DBIYTWAMYMGQHH-UHFFFAOYSA-N

> <FORMULA>
C33H54O7

> <MOLECULAR_WEIGHT>
562.788

> <EXACT_MASS>
562.386954079

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
64.59304296968315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(acetyloxy)-5-{5',13'-dihydroxy-2',3,15'-trimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane]-3-yl}-2,3,4-trimethylpentan-2-yl acetate

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.4308008586666645

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.296396321121698

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.870999540850363

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3564486733706311

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
151.0409

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(acetyloxy)-5-{5',13'-dihydroxy-2',3,15'-trimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane]-3-yl}-2,3,4-trimethylpentan-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       5.804  -3.502   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.334  -4.948   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.346  -6.130   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.876  -7.576   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.829  -5.865   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.565  -7.382   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.094  -4.348   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.312  -5.601   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.324  -6.782   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.193  -6.518   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.854  -8.228   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.851  -5.213   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.380  -6.659   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.898  -6.923   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.885  -5.742   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.427  -8.369   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.839  -4.031   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.174  -4.798   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.846  -2.853   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.363  -2.583   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.252  -1.047   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.945  -0.233   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.679  -0.467   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.671  -1.645   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.210  -1.696   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.024  -0.388   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.563  -0.439   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.289  -1.797   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.828  -1.848   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.553  -3.206   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      20.092  -3.257   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.740  -4.514   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.201  -4.463   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.475  -3.105   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.661  -4.412   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.936  -3.054   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.122  -4.362   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.583  -4.311   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.858  -2.952   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.912  -4.168   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   17   21   39                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   39                                                  
CONECT   25   24   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   28   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   25   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   20   24   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Value	Source
5-(Acetyloxy)-5-{5',13'-dihydroxy-2',3,15'-trimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0,.0,]heptadecane]-3-yl}-2,3,4-trimethylpentan-2-yl acetic acid	Generator
5-(Acetyloxy)-5-{5',13'-dihydroxy-2',3,15'-trimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane]-3-yl}-2,3,4-trimethylpentan-2-yl acetic acid	Generator

Chemical Formula

C₃₃H₅₄O₇

Average Mass

562.7880 Da

Monoisotopic Mass

562.38695 Da

IUPAC Name

5-(acetyloxy)-5-{5',13'-dihydroxy-2',3,15'-trimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane]-3-yl}-2,3,4-trimethylpentan-2-yl acetate

Traditional Name

5-(acetyloxy)-5-{5',13'-dihydroxy-2',3,15'-trimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane]-3-yl}-2,3,4-trimethylpentan-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C(C)C(C)(C)OC(C)=O)C(OC(C)=O)C1(C)OC11C(O)CC2C3CCC4CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C33H54O7/c1-18(19(2)29(5,6)39-21(4)35)28(38-20(3)34)32(9)33(40-32)27(37)17-26-24-11-10-22-16-23(36)12-14-30(22,7)25(24)13-15-31(26,33)8/h18-19,22-28,36-37H,10-17H2,1-9H3

InChI Key

DBIYTWAMYMGQHH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Isis hippuris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
3-hydroxysteroid
Hydroxysteroid
16-hydroxysteroid
Dicarboxylic acid or derivatives
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Oxirane
Ether
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Alcohol
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	5.12	ALOGPS
logP	4.43	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	13.87	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	151.04 m³·mol⁻¹	ChemAxon
Polarizability	64.59 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 5-(acetyloxy)-5-{2,7-dihydroxy-3',9a,11a-trimethyl-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl}-2,3,4-trimethylpentan-2-yl acetate (NP0254332)

MOL for NP0254332 (5-(acetyloxy)-5-{2,7-dihydroxy-3',9a,11a-trimethyl-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl}-2,3,4-trimethylpentan-2-yl acetate)

3D MOL for NP0254332 (5-(acetyloxy)-5-{2,7-dihydroxy-3',9a,11a-trimethyl-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl}-2,3,4-trimethylpentan-2-yl acetate)

3D SDF for NP0254332 (5-(acetyloxy)-5-{2,7-dihydroxy-3',9a,11a-trimethyl-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl}-2,3,4-trimethylpentan-2-yl acetate)

3D-SDF for NP0254332 (5-(acetyloxy)-5-{2,7-dihydroxy-3',9a,11a-trimethyl-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl}-2,3,4-trimethylpentan-2-yl acetate)

PDB for NP0254332 (5-(acetyloxy)-5-{2,7-dihydroxy-3',9a,11a-trimethyl-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl}-2,3,4-trimethylpentan-2-yl acetate)

3D PDB for NP0254332 (5-(acetyloxy)-5-{2,7-dihydroxy-3',9a,11a-trimethyl-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl}-2,3,4-trimethylpentan-2-yl acetate)

SMILES for NP0254332 (5-(acetyloxy)-5-{2,7-dihydroxy-3',9a,11a-trimethyl-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl}-2,3,4-trimethylpentan-2-yl acetate)

INCHI for NP0254332 (5-(acetyloxy)-5-{2,7-dihydroxy-3',9a,11a-trimethyl-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl}-2,3,4-trimethylpentan-2-yl acetate)

Structure for NP0254332 (5-(acetyloxy)-5-{2,7-dihydroxy-3',9a,11a-trimethyl-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl}-2,3,4-trimethylpentan-2-yl acetate)

3D Structure for NP0254332 (5-(acetyloxy)-5-{2,7-dihydroxy-3',9a,11a-trimethyl-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxiran]-3'-yl}-2,3,4-trimethylpentan-2-yl acetate)