NP-MRD: Showing NP-Card for [(1r,3ar,5r,5ar,7r,8r,9ar,9br,10r,11ar)-10-(acetyloxy)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-5,5a,7,8,9b-pentahydroxy-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-9a-yl]methyl acetate (NP0143901)

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Record Information

Version

2.0

Created at

2022-09-01 22:45:24 UTC

Updated at

2022-09-01 22:45:24 UTC

NP-MRD ID

NP0143901

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,3ar,5r,5ar,7r,8r,9ar,9br,10r,11ar)-10-(acetyloxy)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-5,5a,7,8,9b-pentahydroxy-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-9a-yl]methyl acetate

Description

[(1R,2R,4R,5R,7R,8R,11R,14R,15R,17R)-17-(acetyloxy)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-1,4,5,7,8-pentahydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-2-yl]methyl acetate belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. [(1r,3ar,5r,5ar,7r,8r,9ar,9br,10r,11ar)-10-(acetyloxy)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-5,5a,7,8,9b-pentahydroxy-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-9a-yl]methyl acetate is found in Dysidea etheria. Based on a literature review very few articles have been published on [(1R,2R,4R,5R,7R,8R,11R,14R,15R,17R)-17-(acetyloxy)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-1,4,5,7,8-pentahydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022200452D          

 42 45  0  0  1  0            999 V2000
   -0.7071   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 10  1  0  0  0  0
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M  END

     RDKit          3D

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 39 87  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
M  END


  Mrv1652309022200452D          

 42 45  0  0  1  0            999 V2000
   -0.7071   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8898   -0.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -3.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3004   -4.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7287   -4.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8322   -4.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5766   -3.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -4.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5478   -5.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -4.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -4.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 11 38  1  0  0  0  0
  8 38  1  0  0  0  0
 38 39  1  1  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143901

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)[C@H](O)C[C@]4(COC(C)=O)[C@@]3(O)[C@@H](C[C@]12C)OC(C)=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O9/c1-8-22(18(2)3)10-9-19(4)23-11-12-24-25-13-28(38)32(39)15-27(37)26(36)14-31(32,17-41-20(5)34)33(25,40)29(42-21(6)35)16-30(23,24)7/h9-10,13,18-19,22-24,26-29,36-40H,8,11-12,14-17H2,1-7H3/b10-9+/t19-,22-,23-,24+,26-,27-,28-,29-,30-,31-,32+,33+/m1/s1

> <INCHI_KEY>
RGONEPAIIXLDCY-JQHVWOLSSA-N

> <FORMULA>
C33H52O9

> <MOLECULAR_WEIGHT>
592.77

> <EXACT_MASS>
592.361133254

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
66.03275591064137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,4R,5R,7R,8R,11R,14R,15R,17R)-17-(acetyloxy)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-1,4,5,7,8-pentahydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-2-yl]methyl acetate

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.779745362333331

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.184972442791313

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.536809993189994

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1611222723431363

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
157.74950000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,4R,5R,7R,8R,11R,14R,15R,17R)-17-(acetyloxy)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-1,4,5,7,8-pentahydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.320  -5.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -5.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.861  -0.987   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.284  -6.510   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.761  -7.958   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.694  -9.068   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.753  -9.135   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.410  -5.691   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.245  -8.229   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.356  -9.765   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.729  -8.500   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.421  -9.300   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.685  -7.663   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   38                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   38                                                  
CONECT   12   11   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   24                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   16   25   30                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24   12   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38                                                       
CONECT   38   37   11    8   39                                             
CONECT   39   38                                                            
CONECT   40    3   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Value	Source
[(1R,2R,4R,5R,7R,8R,11R,14R,15R,17R)-17-(Acetyloxy)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-1,4,5,7,8-pentahydroxy-15-methyltetracyclo[8.7.0.0,.0,]heptadec-9-en-2-yl]methyl acetic acid	Generator

Chemical Formula

C₃₃H₅₂O₉

Average Mass

592.7700 Da

Monoisotopic Mass

592.36113 Da

IUPAC Name

[(1R,2R,4R,5R,7R,8R,11R,14R,15R,17R)-17-(acetyloxy)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-1,4,5,7,8-pentahydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-2-yl]methyl acetate

Traditional Name

[(1R,2R,4R,5R,7R,8R,11R,14R,15R,17R)-17-(acetyloxy)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-1,4,5,7,8-pentahydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)[C@H](O)C[C@]4(COC(C)=O)[C@@]3(O)[C@@H](C[C@]12C)OC(C)=O)C(C)C

InChI Identifier

InChI=1S/C33H52O9/c1-8-22(18(2)3)10-9-19(4)23-11-12-24-25-13-28(38)32(39)15-27(37)26(36)14-31(32,17-41-20(5)34)33(25,40)29(42-21(6)35)16-30(23,24)7/h9-10,13,18-19,22-24,26-29,36-40H,8,11-12,14-17H2,1-7H3/b10-9+/t19-,22-,23-,24+,26-,27-,28-,29-,30-,31-,32+,33+/m1/s1

InChI Key

RGONEPAIIXLDCY-JQHVWOLSSA-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
Dysidea etheria	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Stigmastane-skeleton
Triterpenoid
Steroid ester
3-hydroxy-delta-7-steroid
3-hydroxysteroid
2-hydroxysteroid
6-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
Delta-7-steroid
Dicarboxylic acid or derivatives
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Organooxygen compound
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	1.39	ALOGPS
logP	1.78	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.54	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	157.75 m³·mol⁻¹	ChemAxon
Polarizability	66.03 Å³	ChemAxon
Number of Rings	4	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

10249062

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21609794

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,3ar,5r,5ar,7r,8r,9ar,9br,10r,11ar)-10-(acetyloxy)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-5,5a,7,8,9b-pentahydroxy-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-9a-yl]methyl acetate (NP0143901)

MOL for NP0143901 ([(1r,3ar,5r,5ar,7r,8r,9ar,9br,10r,11ar)-10-(acetyloxy)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-5,5a,7,8,9b-pentahydroxy-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-9a-yl]methyl acetate)

3D MOL for NP0143901 ([(1r,3ar,5r,5ar,7r,8r,9ar,9br,10r,11ar)-10-(acetyloxy)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-5,5a,7,8,9b-pentahydroxy-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-9a-yl]methyl acetate)

3D SDF for NP0143901 ([(1r,3ar,5r,5ar,7r,8r,9ar,9br,10r,11ar)-10-(acetyloxy)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-5,5a,7,8,9b-pentahydroxy-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-9a-yl]methyl acetate)

3D-SDF for NP0143901 ([(1r,3ar,5r,5ar,7r,8r,9ar,9br,10r,11ar)-10-(acetyloxy)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-5,5a,7,8,9b-pentahydroxy-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-9a-yl]methyl acetate)

PDB for NP0143901 ([(1r,3ar,5r,5ar,7r,8r,9ar,9br,10r,11ar)-10-(acetyloxy)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-5,5a,7,8,9b-pentahydroxy-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-9a-yl]methyl acetate)

3D PDB for NP0143901 ([(1r,3ar,5r,5ar,7r,8r,9ar,9br,10r,11ar)-10-(acetyloxy)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-5,5a,7,8,9b-pentahydroxy-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-9a-yl]methyl acetate)

SMILES for NP0143901 ([(1r,3ar,5r,5ar,7r,8r,9ar,9br,10r,11ar)-10-(acetyloxy)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-5,5a,7,8,9b-pentahydroxy-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-9a-yl]methyl acetate)

INCHI for NP0143901 ([(1r,3ar,5r,5ar,7r,8r,9ar,9br,10r,11ar)-10-(acetyloxy)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-5,5a,7,8,9b-pentahydroxy-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-9a-yl]methyl acetate)

Structure for NP0143901 ([(1r,3ar,5r,5ar,7r,8r,9ar,9br,10r,11ar)-10-(acetyloxy)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-5,5a,7,8,9b-pentahydroxy-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-9a-yl]methyl acetate)

3D Structure for NP0143901 ([(1r,3ar,5r,5ar,7r,8r,9ar,9br,10r,11ar)-10-(acetyloxy)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-5,5a,7,8,9b-pentahydroxy-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-9a-yl]methyl acetate)