NP-MRD: Showing NP-Card for 12-(acetyloxy)-7,9-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl hexanoate (NP0199369)

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Record Information

Version

2.0

Created at

2022-09-04 18:00:10 UTC

Updated at

2022-09-04 18:00:10 UTC

NP-MRD ID

NP0199369

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-(acetyloxy)-7,9-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl hexanoate

Description

12-(Acetyloxy)-17,20-dihydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-21-yl hexanoate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. 12-(acetyloxy)-7,9-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl hexanoate is found in Eurycorymbus cavaleriei. 12-(Acetyloxy)-17,20-dihydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-21-yl hexanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171514012D          

 43 47  0  0  0  0            999 V2000
    1.6204    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    1.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    5.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4128   -0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7454    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    3.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933   -0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0454    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704    1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  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  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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  9 35  1  0  0  0  0
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 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END

     RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
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    2.7259    1.7992    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 77  1  0
 28 78  1  0
 29 79  1  6
 33 85  1  1
 34 86  1  0
 34 87  1  0
 35 88  1  0
 35 89  1  0
 37 90  1  0
 37 91  1  0
 37 92  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 31 80  1  0
 31 81  1  0
 21 66  1  0
 21 67  1  0
 21 68  1  0
M  END


  Mrv1533004171514012D          

 43 47  0  0  0  0            999 V2000
    1.6204    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    1.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    5.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9784    0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128   -0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779   -0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    3.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933   -0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218   -1.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704    1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  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  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 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
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  9 35  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0199369

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)OC1C(O)C2C(=C)C(O)CCC2(C)C2C(CC3C4(C)CCC(C4CCC3(C)C12C)C(C)=C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O6/c1-10-11-12-13-29(40)43-33-31(41)30-22(4)26(39)16-18-35(30,7)32-27(42-23(5)38)20-28-34(6)17-14-24(21(2)3)25(34)15-19-36(28,8)37(32,33)9/h24-28,30-33,39,41H,2,4,10-20H2,1,3,5-9H3

> <INCHI_KEY>
ZRKKAXBYFPRZND-UHFFFAOYSA-N

> <FORMULA>
C37H58O6

> <MOLECULAR_WEIGHT>
598.865

> <EXACT_MASS>
598.423339588

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
70.16879449278268

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-(acetyloxy)-17,20-dihydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-21-yl hexanoate

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
6.180320471666666

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.689521920681067

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.7595560379666

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9649375607836586

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
167.33610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-(acetyloxy)-17,20-dihydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-21-yl hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       3.025   7.494   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.565   7.494   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.875   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.645   4.826   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.185   4.826   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.024   3.295   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.955   6.160   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.495   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.265   7.494   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.495   8.827   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.805   7.494   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.575   8.827   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.805  10.161   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.115   8.827   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.885  10.161   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.885   7.494   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.115   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.575   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.345   4.826   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.805   4.826   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.575   3.493   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.805   2.159   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.265   2.159   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.495   0.825   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.026   0.664   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.971  -0.639   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.725  -1.545   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.479  -0.639   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.955   0.825   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.185   2.159   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.955   3.493   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.495   3.493   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.725   4.826   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.265   4.826   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.019   5.732   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.014  -1.115   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.694  -2.622   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.870  -0.085   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.115   3.493   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.885   2.159   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.425   2.159   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      16.115   0.825   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   35                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   12   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   35                                                  
CONECT   22   21   23   40                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26   27   30                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   24   34   35                                             
CONECT   34   33                                                            
CONECT   35   33    9   21   36                                             
CONECT   36   35                                                            
CONECT   37   29   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   22   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Value	Source
12-(Acetyloxy)-17,20-dihydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicosan-21-yl hexanoic acid	Generator
12-(Acetyloxy)-17,20-dihydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-21-yl hexanoic acid	Generator

Chemical Formula

C₃₇H₅₈O₆

Average Mass

598.8650 Da

Monoisotopic Mass

598.42334 Da

IUPAC Name

12-(acetyloxy)-17,20-dihydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-21-yl hexanoate

Traditional Name

12-(acetyloxy)-17,20-dihydroxy-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-21-yl hexanoate

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)OC1C(O)C2C(=C)C(O)CCC2(C)C2C(CC3C4(C)CCC(C4CCC3(C)C12C)C(C)=C)OC(C)=O

InChI Identifier

InChI=1S/C37H58O6/c1-10-11-12-13-29(40)43-33-31(41)30-22(4)26(39)16-18-35(30,7)32-27(42-23(5)38)20-28-34(6)17-14-24(21(2)3)25(34)15-19-36(28,8)37(32,33)9/h24-28,30-33,39,41H,2,4,10-20H2,1,3,5-9H3

InChI Key

ZRKKAXBYFPRZND-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
Eurycorymbus cavaleriei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
2-hydroxysteroid
Hydroxysteroid
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	5.91	ALOGPS
logP	6.18	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	13.76	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	167.34 m³·mol⁻¹	ChemAxon
Polarizability	70.17 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

75304285

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-(acetyloxy)-7,9-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl hexanoate (NP0199369)

MOL for NP0199369 (12-(acetyloxy)-7,9-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl hexanoate)

3D MOL for NP0199369 (12-(acetyloxy)-7,9-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl hexanoate)

3D SDF for NP0199369 (12-(acetyloxy)-7,9-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl hexanoate)

3D-SDF for NP0199369 (12-(acetyloxy)-7,9-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl hexanoate)

PDB for NP0199369 (12-(acetyloxy)-7,9-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl hexanoate)

3D PDB for NP0199369 (12-(acetyloxy)-7,9-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl hexanoate)

SMILES for NP0199369 (12-(acetyloxy)-7,9-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl hexanoate)

INCHI for NP0199369 (12-(acetyloxy)-7,9-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl hexanoate)

Structure for NP0199369 (12-(acetyloxy)-7,9-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl hexanoate)

3D Structure for NP0199369 (12-(acetyloxy)-7,9-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-6-yl hexanoate)