NP-MRD: Showing NP-Card for cycloart-24-ene-26-yl-3,29-calcium disulfate (NP0351147)

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Record Information

Version

2.0

Created at

2025-06-09 20:44:28 UTC

Updated at

2026-03-29 03:35:11 UTC

NP-MRD ID

NP0351147

Natural Product DOI

https://doi.org/10.57994/4136

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cycloart-24-ene-26-yl-3,29-calcium disulfate

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01012321312D          

 43 46  0  0  1  0            999 V2000
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5693    4.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    5.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648    5.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2711    6.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9475    6.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -0.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -0.7794    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -1.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   -1.4928    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6905   -0.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.9903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    2.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    2.5221    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3578    1.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521   -2.2063    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 16  1  1  0  0  0
  3 17  1  6  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 21  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 18  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
M  CHG  3  28  -1  34  -1  43   2
M  END


  Mrv2104 01012321312D          

 43 46  0  0  1  0            999 V2000
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5693    4.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    5.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648    5.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2711    6.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9475    6.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -0.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -0.7794    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -1.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   -1.4928    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6905   -0.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.9903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    2.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    2.5221    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3578    1.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521   -2.2063    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 16  1  1  0  0  0
  3 17  1  6  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 21  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 18  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
M  CHG  3  28  -1  34  -1  43   2
M  END
> <DATABASE_ID>
NP0351147

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Ca++].C[C@H](CC\C=C(/C)C(O)=O)[C@H]1CC[C@@]2(C)C3CCC4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](OS([O-])(=O)=O)[C@@]4(C)COS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O10S2.Ca/c1-19(7-6-8-20(2)25(31)32)21-11-13-28(5)23-10-9-22-26(3,18-39-41(33,34)35)24(40-42(36,37)38)12-14-29(22)17-30(23,29)16-15-27(21,28)4;/h8,19,21-24H,6-7,9-18H2,1-5H3,(H,31,32)(H,33,34,35)(H,36,37,38);/q;+2/p-2/b20-8+;/t19-,21-,22?,23?,24+,26+,27-,28+,29-,30+;/m1./s1

> <INCHI_KEY>
JQPNMIDNIVPUAR-PIMJNEGGSA-L

> <FORMULA>
C30H46CaO10S2

> <MOLECULAR_WEIGHT>
670.89

> <EXACT_MASS>
670.2158309

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
67.86847481207678

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium [(1S,3R,6S,7R,12S,15R,16R)-15-[(2R,5E)-6-carboxy-6-methylhex-5-en-2-yl]-7,12,16-trimethyl-6-(sulfonatooxy)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-7-yl]methyl sulfate

> <JCHEM_LOGP>
5.568555357666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.4089135883925124

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0529468567283042

> <JCHEM_POLAR_SURFACE_AREA>
170.16

> <JCHEM_REFRACTIVITY>
153.26529999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
calcium [(1S,3R,6S,7R,12S,15R,16R)-15-[(2R,5E)-6-carboxy-6-methylhex-5-en-2-yl]-7,12,16-trimethyl-6-(sulfonatooxy)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-7-yl]methyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JAN-23         0                                  
HETATM    1  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.110   6.967   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.529   8.394   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.475   9.609   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.000   9.399   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.894  11.036   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.839  12.252   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.369  11.247   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.816  -0.682   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0      -0.516  -1.455   0.000  0.00  0.00           S+0
HETATM   27  O   UNK     0      -1.848  -2.228   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.257  -2.787   0.000  0.00  0.00           O-1
HETATM   29  O   UNK     0      -1.289  -0.123   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   32  S   UNK     0      -1.357   3.715   0.000  0.00  0.00           S+0
HETATM   33  O   UNK     0      -2.350   4.893   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.180   4.708   0.000  0.00  0.00           O-1
HETATM   35  O   UNK     0      -2.535   2.722   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   43 Ca   UNK     0       1.031  -4.118   0.000  0.00  0.00          Ca+2
CONECT    1    2                                                            
CONECT    2    1    3    6   42                                             
CONECT    3    2    4   17   18                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    7                                                            
CONECT   17    3                                                            
CONECT   18    3   19   40                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   21   23   24   30                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   22   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   30   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   21   39   40                                             
CONECT   39   38   40                                                       
CONECT   40   38   18   39   41                                             
CONECT   41   40   42                                                       
CONECT   42   41    2                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆CaO₁₀S₂

Average Mass

670.8900 Da

Monoisotopic Mass

670.21583 Da

IUPAC Name

calcium [(1S,3R,6S,7R,12S,15R,16R)-15-[(2R,5E)-6-carboxy-6-methylhex-5-en-2-yl]-7,12,16-trimethyl-6-(sulfonatooxy)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-7-yl]methyl sulfate

Traditional Name

calcium [(1S,3R,6S,7R,12S,15R,16R)-15-[(2R,5E)-6-carboxy-6-methylhex-5-en-2-yl]-7,12,16-trimethyl-6-(sulfonatooxy)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-7-yl]methyl sulfate

CAS Registry Number

Not Available

SMILES

[Ca++].C[C@H](CC\C=C(/C)C(O)=O)[C@H]1CC[C@@]2(C)C3CCC4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](OS([O-])(=O)=O)[C@@]4(C)COS([O-])(=O)=O

InChI Identifier

InChI=1S/C30H48O10S2.Ca/c1-19(7-6-8-20(2)25(31)32)21-11-13-28(5)23-10-9-22-26(3,18-39-41(33,34)35)24(40-42(36,37)38)12-14-29(22)17-30(23,29)16-15-27(21,28)4;/h8,19,21-24H,6-7,9-18H2,1-5H3,(H,31,32)(H,33,34,35)(H,36,37,38);/q;+2/p-2/b20-8+;/t19-,21-,22?,23?,24+,26+,27-,28+,29-,30+;/m1./s1

InChI Key

JQPNMIDNIVPUAR-PIMJNEGGSA-L

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	[email protected]	College of Life and Health Sciences, Northeastern University, China	Li Han	2025-06-09	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	[email protected]	College of Life and Health Sciences, Northeastern University, China	Li Han	2025-06-09	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	[email protected]	College of Life and Health Sciences, Northeastern University, China	Li Han	2025-06-09	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	[email protected]	College of Life and Health Sciences, Northeastern University, China	Li Han	2025-06-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	[email protected]	College of Life and Health Sciences, Northeastern University, China	Li Han	2025-06-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	[email protected]	College of Life and Health Sciences, Northeastern University, China	Li Han	2025-06-09	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	5.57	ChemAxon
pKa (Strongest Acidic)	-2.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	170.16 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	153.27 m³·mol⁻¹	ChemAxon
Polarizability	67.87 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for cycloart-24-ene-26-yl-3,29-calcium disulfate (NP0351147)

MOL for NP0351147 (cycloart-24-ene-26-yl-3,29-calcium disulfate)

3D MOL for NP0351147 (cycloart-24-ene-26-yl-3,29-calcium disulfate)

3D SDF for NP0351147 (cycloart-24-ene-26-yl-3,29-calcium disulfate)

3D-SDF for NP0351147 (cycloart-24-ene-26-yl-3,29-calcium disulfate)

PDB for NP0351147 (cycloart-24-ene-26-yl-3,29-calcium disulfate)

3D PDB for NP0351147 (cycloart-24-ene-26-yl-3,29-calcium disulfate)

SMILES for NP0351147 (cycloart-24-ene-26-yl-3,29-calcium disulfate)

INCHI for NP0351147 (cycloart-24-ene-26-yl-3,29-calcium disulfate)

Structure for NP0351147 (cycloart-24-ene-26-yl-3,29-calcium disulfate)

3D Structure for NP0351147 (cycloart-24-ene-26-yl-3,29-calcium disulfate)