NP-MRD: Showing NP-Card for 3-O-β-D-xylopyranosyl-cycloart-22,24-di-ene-26-yl-29-calcium sulfate (NP0351214)

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Record Information

Version

2.0

Created at

2025-06-28 17:14:15 UTC

Updated at

2026-03-29 03:35:07 UTC

NP-MRD ID

NP0351214

Natural Product DOI

https://doi.org/10.57994/4204

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-O-β-D-xylopyranosyl-cycloart-22,24-di-ene-26-yl-29-calcium sulfate

Description

Based on a literature review very few articles have been published on 3-O-β-D-xylopyranosyl-cycloart-22,24-di-ene-26-yl-29-calcium sulfate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022310242D          

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M  CHG  3  45  -1  92  -1  95   2
M  END


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   11.9026   -0.0514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1829   -0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9951   -0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5269   -0.3418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8072   -1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2466    0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7784    1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5905    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8708    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3390   -0.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6193   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4314   -1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9632   -0.7775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3231   -1.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6829   -0.0015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4853    0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3343    0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0171    0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7878   -0.7506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2942   -1.4020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1114   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6178   -1.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3069   -2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8132   -3.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5023   -4.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6305   -3.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9414   -2.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1368   -3.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9833   -2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4345    0.5793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5512    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9024    1.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0191    2.7222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8358    2.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    2.8390    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1359    3.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8227    1.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923    4.1552    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 15  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 19  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 30 39  1  1  0  0  0
 40 16  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  2  0  0  0  0
 40 47  1  6  0  0  0
 49 48  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 56 55  1  0  0  0  0
 49 56  1  0  0  0  0
 56 57  1  1  0  0  0
 58 57  1  6  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 61 60  1  0  0  0  0
 61 62  1  6  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 67 66  1  0  0  0  0
 61 67  1  0  0  0  0
 67 62  1  6  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 70 69  1  0  0  0  0
 70 71  1  6  0  0  0
 70 72  1  0  0  0  0
 72 66  1  0  0  0  0
 72 73  1  1  0  0  0
 72 74  1  0  0  0  0
 74 75  1  0  0  0  0
 76 75  1  0  0  0  0
 70 76  1  0  0  0  0
 76 77  1  6  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 81 82  1  0  0  0  0
 81 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  2  0  0  0  0
 77 86  1  1  0  0  0
 87 63  1  0  0  0  0
 58 87  1  0  0  0  0
 87 88  1  1  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  2  0  0  0  0
 90 92  1  0  0  0  0
 90 93  2  0  0  0  0
 87 94  1  6  0  0  0
M  CHG  3  45  -1  92  -1  95   2
M  END
> <DATABASE_ID>
NP0351214

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/2C35H54O11S.Ca/c2*1-20(7-6-8-21(2)29(39)40)22-11-13-33(5)25-10-9-24-31(3,19-45-47(41,42)43)26(46-30-28(38)27(37)23(36)17-44-30)12-14-34(24)18-35(25,34)16-15-32(22,33)4;/h2*6-8,20,22-28,30,36-38H,9-19H2,1-5H3,(H,39,40)(H,41,42,43);/q;;+2/p-2/b7-6+,21-8+;7-6-,21-8-;/t2*20-,22-,23-,24?,25?,26+,27+,28-,30+,31+,32-,33+,34-,35+;/m11./s1

> <INCHI_KEY>
CPUMYMLELAHVIS-KNXMOZRUSA-L

> <FORMULA>
C70H106CaO22S2

> <MOLECULAR_WEIGHT>
1403.79

> <EXACT_MASS>
1402.6243083

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
201

> <JCHEM_AVERAGE_POLARIZABILITY>
75.06568362216743

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium [(1S,3R,6S,7R,12S,15R,16R)-15-[(2R,3E,5E)-6-carboxy-6-methylhexa-3,5-dien-2-yl]-7,12,16-trimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-7-yl]methyl sulfate [(1S,3R,6S,7R,12S,15R,16R)-15-[(2R,3Z,5Z)-6-carboxy-6-methylhexa-3,5-dien-2-yl]-7,12,16-trimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-7-yl]methyl sulfate

> <JCHEM_LOGP>
2.523156129248398

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.488508757683338

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5323629626089488

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806237368156

> <JCHEM_POLAR_SURFACE_AREA>
182.88000000000002

> <JCHEM_REFRACTIVITY>
171.96260000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
calcium [(1S,3R,6S,7R,12S,15R,16R)-15-[(2R,3E,5E)-6-carboxy-6-methylhexa-3,5-dien-2-yl]-7,12,16-trimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-7-yl]methyl sulfate [(1S,3R,6S,7R,12S,15R,16R)-15-[(2R,3Z,5Z)-6-carboxy-6-methylhexa-3,5-dien-2-yl]-7,12,16-trimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-7-yl]methyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JAN-23         0                                  
HETATM    1  O   UNK     0      -8.920   0.343   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.928   1.521   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.451   2.969   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -9.967   3.240   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.458   4.146   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.981   5.595   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.942   3.875   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.419   2.427   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.412   1.250   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.888  -0.199   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.372  -0.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.849  -1.918   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.333  -2.189   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.340  -1.012   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.817  -2.460   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.864   0.436   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.871   1.614   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.645   1.343   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.168  -0.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.175  -1.283   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.699  -2.732   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.215  -3.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.207  -1.825   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.879  -3.211   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.684  -0.377   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.315   1.118   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.900   0.568   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.175  -0.296   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.747  -1.775   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.692  -2.991   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.217  -2.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.163  -3.996   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.688  -3.786   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.633  -5.001   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.053  -6.428   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.159  -4.791   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.739  -3.364   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.104  -6.007   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.111  -4.418   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.380   0.707   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.162   2.232   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.373   3.183   0.000  0.00  0.00           O+0
HETATM   43  S   UNK     0      -4.155   4.707   0.000  0.00  0.00           S+0
HETATM   44  O   UNK     0      -2.630   4.489   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -3.937   6.232   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0      -5.679   4.925   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.522   1.741   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      17.670   0.717   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      18.663   1.895   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.140   3.343   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      16.624   3.614   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      19.133   4.520   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      18.609   5.969   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      20.649   4.249   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      21.172   2.801   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      20.179   1.624   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      20.702   0.175   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      22.218  -0.096   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      22.741  -1.544   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      24.257  -1.815   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      25.250  -0.638   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      25.773  -2.086   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      24.727   0.810   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      25.720   1.988   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      27.236   1.717   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      27.759   0.268   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      26.766  -0.909   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      27.289  -2.358   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      28.805  -2.629   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      29.798  -1.451   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      30.470  -2.837   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      29.275  -0.003   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      28.906   1.492   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      30.491   0.942   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      31.765   0.078   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      31.337  -1.401   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      32.282  -2.617   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      33.808  -2.406   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      34.753  -3.622   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      34.173  -5.049   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      35.118  -6.264   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      34.538  -7.691   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      36.644  -6.054   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      37.224  -4.627   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      37.589  -7.270   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      31.702  -4.043   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      23.211   1.081   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      23.429   2.606   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      22.218   3.557   0.000  0.00  0.00           O+0
HETATM   90  S   UNK     0      22.436   5.081   0.000  0.00  0.00           S+0
HETATM   91  O   UNK     0      23.960   4.863   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      20.911   5.299   0.000  0.00  0.00           O-1
HETATM   93  O   UNK     0      22.654   6.606   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      22.069   2.115   0.000  0.00  0.00           C+0
HETATM   95 Ca   UNK     0      -3.719   7.756   0.000  0.00  0.00          Ca+2
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   40                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   20                                             
CONECT   15   14   20                                                       
CONECT   16   14   17   40                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   14   15   21                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   29                                             
CONECT   24   23                                                            
CONECT   25   23   19   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   23   30                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   30                                                            
CONECT   40   16   11   41   47                                             
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43                                                            
CONECT   47   40                                                            
CONECT   48   49                                                            
CONECT   49   48   50   56                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   49   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   87                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   63   67                                             
CONECT   62   61   67                                                       
CONECT   63   61   64   87                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   72                                                  
CONECT   67   66   61   62   68                                             
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   72   76                                             
CONECT   71   70                                                            
CONECT   72   70   66   73   74                                             
CONECT   73   72                                                            
CONECT   74   72   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   70   77                                                  
CONECT   77   76   78   86                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86   77                                                            
CONECT   87   63   58   88   94                                             
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91   92   93                                             
CONECT   91   90                                                            
CONECT   92   90                                                            
CONECT   93   90                                                            
CONECT   94   87                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  208    0
END

View in JSmol

Synonyms

Value	Source
3-O-Β-D-xylopyranosyl-cycloart-22,24-di-ene-26-yl-29-calcium sulfuric acid	Generator
3-O-Β-D-xylopyranosyl-cycloart-22,24-di-ene-26-yl-29-calcium sulphate	Generator
3-O-Β-D-xylopyranosyl-cycloart-22,24-di-ene-26-yl-29-calcium sulphuric acid	Generator

Chemical Formula

C₇₀H₁₀₆CaO₂₂S₂

Average Mass

1403.7900 Da

Monoisotopic Mass

1402.62431 Da

IUPAC Name

calcium [(1S,3R,6S,7R,12S,15R,16R)-15-[(2R,3E,5E)-6-carboxy-6-methylhexa-3,5-dien-2-yl]-7,12,16-trimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-7-yl]methyl sulfate [(1S,3R,6S,7R,12S,15R,16R)-15-[(2R,3Z,5Z)-6-carboxy-6-methylhexa-3,5-dien-2-yl]-7,12,16-trimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-7-yl]methyl sulfate

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/2C35H54O11S.Ca/c2*1-20(7-6-8-21(2)29(39)40)22-11-13-33(5)25-10-9-24-31(3,19-45-47(41,42)43)26(46-30-28(38)27(37)23(36)17-44-30)12-14-34(24)18-35(25,34)16-15-32(22,33)4;/h2*6-8,20,22-28,30,36-38H,9-19H2,1-5H3,(H,39,40)(H,41,42,43);/q;;+2/p-2/b7-6+,21-8+;7-6-,21-8-;/t2*20-,22-,23-,24?,25?,26+,27+,28-,30+,31+,32-,33+,34-,35+;/m11./s1

InChI Key

CPUMYMLELAHVIS-KNXMOZRUSA-L

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

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	2.52	ChemAxon
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	182.88 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	171.96 m³·mol⁻¹	ChemAxon
Polarizability	75.07 Å³	ChemAxon
Number of Rings	12	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 3-O-β-D-xylopyranosyl-cycloart-22,24-di-ene-26-yl-29-calcium sulfate (NP0351214)

MOL for NP0351214 (3-O-β-D-xylopyranosyl-cycloart-22,24-di-ene-26-yl-29-calcium sulfate)

3D MOL for NP0351214 (3-O-β-D-xylopyranosyl-cycloart-22,24-di-ene-26-yl-29-calcium sulfate)

3D SDF for NP0351214 (3-O-β-D-xylopyranosyl-cycloart-22,24-di-ene-26-yl-29-calcium sulfate)

3D-SDF for NP0351214 (3-O-β-D-xylopyranosyl-cycloart-22,24-di-ene-26-yl-29-calcium sulfate)

PDB for NP0351214 (3-O-β-D-xylopyranosyl-cycloart-22,24-di-ene-26-yl-29-calcium sulfate)

3D PDB for NP0351214 (3-O-β-D-xylopyranosyl-cycloart-22,24-di-ene-26-yl-29-calcium sulfate)

SMILES for NP0351214 (3-O-β-D-xylopyranosyl-cycloart-22,24-di-ene-26-yl-29-calcium sulfate)

INCHI for NP0351214 (3-O-β-D-xylopyranosyl-cycloart-22,24-di-ene-26-yl-29-calcium sulfate)

Structure for NP0351214 (3-O-β-D-xylopyranosyl-cycloart-22,24-di-ene-26-yl-29-calcium sulfate)

3D Structure for NP0351214 (3-O-β-D-xylopyranosyl-cycloart-22,24-di-ene-26-yl-29-calcium sulfate)