NP-MRD: Showing NP-Card for QS 18 (NP0337913)

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Record Information

Version

2.0

Created at

2024-09-11 13:00:55 UTC

Updated at

2024-09-11 13:00:56 UTC

NP-MRD ID

NP0337913

Secondary Accession Numbers

None

Natural Product Identification

Common Name

QS 18

Description

Based on a literature review very few articles have been published on QS 18.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262315332D          

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M  END


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111 58  1  0  0  0  0
112 59  1  0  0  0  0
113 60  1  0  0  0  0
114 61  1  0  0  0  0
115 62  1  0  0  0  0
116 63  1  0  0  0  0
117 64  1  0  0  0  0
118 65  1  0  0  0  0
119 66  1  0  0  0  0
120 67  1  0  0  0  0
121 68  1  0  0  0  0
122 69  1  0  0  0  0
123 70  1  0  0  0  0
124 71  1  0  0  0  0
125 80  1  0  0  0  0
126 81  2  0  0  0  0
127 81  1  0  0  0  0
128 91  2  0  0  0  0
129 97  1  0  0  0  0
130 32  1  0  0  0  0
130 82  1  0  0  0  0
131 33  1  0  0  0  0
131 83  1  0  0  0  0
132 36  1  0  0  0  0
132 90  1  0  0  0  0
133 40  1  0  0  0  0
133 87  1  0  0  0  0
134 39  1  0  0  0  0
134 88  1  0  0  0  0
135 47  1  0  0  0  0
135 56  1  0  0  0  0
136 48  1  0  0  0  0
136 84  1  0  0  0  0
137 51  1  0  0  0  0
137 84  1  0  0  0  0
138 49  1  0  0  0  0
138 85  1  0  0  0  0
139 50  1  0  0  0  0
139 86  1  0  0  0  0
140 55  1  0  0  0  0
140 89  1  0  0  0  0
141 57  1  0  0  0  0
141 72  1  0  0  0  0
142 73  1  0  0  0  0
142 83  1  0  0  0  0
143 74  1  0  0  0  0
143 90  1  0  0  0  0
144 75  1  0  0  0  0
144 82  1  0  0  0  0
145 76  1  0  0  0  0
145 85  1  0  0  0  0
146 77  1  0  0  0  0
146 89  1  0  0  0  0
147 78  1  0  0  0  0
147 87  1  0  0  0  0
148 79  1  0  0  0  0
148 86  1  0  0  0  0
149 88  1  0  0  0  0
149 91  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337913

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(CC(O)CC(=O)OC(CC(O)CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O)C(C)CC)OC1OC(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C98H158O51/c1-13-37(3)47(135-56(109)25-42(105)24-48(38(4)14-2)136-84-65(118)61(114)51(31-101)137-84)23-41(104)26-57(110)141-72-39(5)134-88(78(68(72)121)147-87-71(124)76(145-85-66(119)62(115)59(112)49(29-99)138-85)73(40(6)133-87)142-83-70(123)74(46(107)33-131-83)143-90-80(125)97(129,35-103)36-132-90)149-91(128)98-22-21-92(7,8)27-44(98)43-15-16-53-93(9)19-18-55(94(10,34-102)52(93)17-20-95(53,11)96(43,12)28-54(98)108)140-89-79(148-86-67(120)63(116)60(113)50(30-100)139-86)75(69(122)77(146-89)81(126)127)144-82-64(117)58(111)45(106)32-130-82/h15,34,37-42,44-55,58-80,82-90,99-101,103-108,111-125,129H,13-14,16-33,35-36H2,1-12H3,(H,126,127)

> <INCHI_KEY>
QSLOMCJHFMYZKQ-UHFFFAOYNA-N

> <FORMULA>
C98H158O51

> <MOLECULAR_WEIGHT>
2152.291

> <EXACT_MASS>
2150.977000708

> <JCHEM_ACCEPTOR_COUNT>
48

> <JCHEM_ATOM_COUNT>
307

> <JCHEM_AVERAGE_POLARIZABILITY>
219.38899238511755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
26

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_LOGP>
-5.159911045333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
14

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.511766298695832

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281826180921316

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947694899837749

> <JCHEM_POLAR_SURFACE_AREA>
795.9300000000006

> <JCHEM_REFRACTIVITY>
489.61159999999944

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      10.790  -3.316   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.793  -5.626   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.790  -0.236   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.126  -7.166   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.789   2.074   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.124   8.234   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.464  10.953   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.444  10.953   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.214   5.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.558   0.894   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.533   5.869   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.213   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.124  -2.546   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.459  -4.856   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.547   7.464   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.881   6.694   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.881   2.074   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.882   4.384   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.548   5.154   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.547   2.844   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.788   9.004   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.788   7.463   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.457   1.304   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.458  -5.627   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.125  -3.316   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.124   3.614   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.120   9.004   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.120   4.384   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.122  12.853   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -14.550  -4.086   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.095  -2.189   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -17.217   5.154   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.791   8.233   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.538   0.894   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.735  15.544   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.688  15.223   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.124  -1.006   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.126  -5.626   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.789   3.613   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.790   9.004   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.124   2.073   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.125  -4.856   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.213   6.694   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.120   7.464   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -18.551   4.384   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.125   9.003   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.457  -0.236   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.792  -4.857   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.455  13.623   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -14.550  -2.547   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.563  -2.028   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.214   2.843   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.881   5.154   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.454   5.154   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.882   2.844   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.791  -2.547   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.790   4.384   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -18.551   2.844   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.455  15.164   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -15.884  -1.776   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      21.793  -0.695   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.789  15.934   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -15.884  -0.236   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -17.217   2.074   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      20.287  -1.015   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       8.123  15.163   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -14.550   0.534   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       8.123   5.924   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -13.216   4.384   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      14.791  11.314   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       8.123  10.543   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       8.123   4.383   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      10.790  10.544   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      16.125  10.544   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -13.216   2.843   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       9.456  11.313   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -11.883   5.154   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       6.789   6.694   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -11.883   2.074   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      18.704  13.759   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -11.883   6.694   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -15.884   2.844   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      13.457  10.544   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      20.126  -2.546   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       8.122  13.624   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -13.216  -0.236   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       8.122   9.004   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       5.455   5.924   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0     -10.549   2.844   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      17.458  12.854   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       2.788   5.924   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       1.454   9.774   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      -5.214   4.384   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      -6.548   2.073   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      -2.547   4.383   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      -1.213   5.153   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      18.228  15.223   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       1.454   6.693   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0       4.121  11.314   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0     -13.216  -4.856   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      24.721  -3.596   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      -7.011  -0.553   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      20.765  14.399   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      10.790   1.303   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      14.791  -5.626   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0     -19.885   5.154   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      17.458   8.234   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0       2.080   3.747   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      13.457  -3.317   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      10.790   5.923   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0     -19.885   2.074   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0       4.121  15.934   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0     -17.217  -2.546   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      22.419   0.712   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0       6.789  17.474   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0     -17.327   0.149   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0     -18.123   0.828   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      19.142   0.016   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0       9.456  15.933   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0     -15.455   1.780   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0       9.456   6.694   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0     -14.550   5.154   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0      14.791  12.854   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0       6.789  11.314   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      20.169  13.283   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0     -13.216   7.464   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0     -10.549   7.464   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0       2.788   4.384   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0      18.067  16.755   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0     -15.884   4.384   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0      13.457   9.004   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0      16.212  13.759   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0       9.456   8.234   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0       5.455   4.384   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0      14.791  -1.006   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0      18.792  -3.316   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0      21.532  -3.173   0.000  0.00  0.00           O+0
HETATM  138  O   UNK     0       6.789  12.854   0.000  0.00  0.00           O+0
HETATM  139  O   UNK     0     -13.216  -1.777   0.000  0.00  0.00           O+0
HETATM  140  O   UNK     0      -9.215   2.074   0.000  0.00  0.00           O+0
HETATM  141  O   UNK     0       9.456   3.614   0.000  0.00  0.00           O+0
HETATM  142  O   UNK     0      12.123  11.314   0.000  0.00  0.00           O+0
HETATM  143  O   UNK     0      17.458  11.314   0.000  0.00  0.00           O+0
HETATM  144  O   UNK     0     -14.550   2.073   0.000  0.00  0.00           O+0
HETATM  145  O   UNK     0       9.456  12.854   0.000  0.00  0.00           O+0
HETATM  146  O   UNK     0     -10.549   4.383   0.000  0.00  0.00           O+0
HETATM  147  O   UNK     0       6.789   8.234   0.000  0.00  0.00           O+0
HETATM  148  O   UNK     0     -11.883   0.534   0.000  0.00  0.00           O+0
HETATM  149  O   UNK     0       4.121   6.694   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5   39                                                            
CONECT    6   40                                                            
CONECT    7   92                                                            
CONECT    8   92                                                            
CONECT    9   93                                                            
CONECT   10   94                                                            
CONECT   11   95                                                            
CONECT   12   96                                                            
CONECT   13    1   37                                                       
CONECT   14    2   38                                                       
CONECT   15   16   43                                                       
CONECT   16   15   53                                                       
CONECT   17   20   52                                                       
CONECT   18   19   55                                                       
CONECT   19   18   93                                                       
CONECT   20   17   95                                                       
CONECT   21   22   92                                                       
CONECT   22   21   98                                                       
CONECT   23   41   47                                                       
CONECT   24   42   48                                                       
CONECT   25   42   56                                                       
CONECT   26   41   57                                                       
CONECT   27   44   92                                                       
CONECT   28   54   96                                                       
CONECT   29   49   99                                                       
CONECT   30   50  100                                                       
CONECT   31   51  101                                                       
CONECT   32   45  130                                                       
CONECT   33   46  131                                                       
CONECT   34   94  102                                                       
CONECT   35   97  103                                                       
CONECT   36   97  132                                                       
CONECT   37    3   13   47                                                  
CONECT   38    4   14   48                                                  
CONECT   39    5   72  134                                                  
CONECT   40    6   73  133                                                  
CONECT   41   23   26  104                                                  
CONECT   42   24   25  105                                                  
CONECT   43   15   44   96                                                  
CONECT   44   27   43   98                                                  
CONECT   45   32   58  106                                                  
CONECT   46   33   74  107                                                  
CONECT   47   23   37  135                                                  
CONECT   48   24   38  136                                                  
CONECT   49   29   59  138                                                  
CONECT   50   30   60  139                                                  
CONECT   51   31   61  137                                                  
CONECT   52   17   93   94                                                  
CONECT   53   16   93   95                                                  
CONECT   54   28   98  108                                                  
CONECT   55   18   94  140                                                  
CONECT   56   25  109  135                                                  
CONECT   57   26  110  141                                                  
CONECT   58   45   64  111                                                  
CONECT   59   49   62  112                                                  
CONECT   60   50   63  113                                                  
CONECT   61   51   65  114                                                  
CONECT   62   59   66  115                                                  
CONECT   63   60   67  116                                                  
CONECT   64   58   82  117                                                  
CONECT   65   61   84  118                                                  
CONECT   66   62   85  119                                                  
CONECT   67   63   86  120                                                  
CONECT   68   72   78  121                                                  
CONECT   69   75   77  122                                                  
CONECT   70   74   83  123                                                  
CONECT   71   76   87  124                                                  
CONECT   72   39   68  141                                                  
CONECT   73   40   76  142                                                  
CONECT   74   46   70  143                                                  
CONECT   75   69   79  144                                                  
CONECT   76   71   73  145                                                  
CONECT   77   69   81  146                                                  
CONECT   78   68   88  147                                                  
CONECT   79   75   89  148                                                  
CONECT   80   90   97  125                                                  
CONECT   81   77  126  127                                                  
CONECT   82   64  130  144                                                  
CONECT   83   70  131  142                                                  
CONECT   84   65  136  137                                                  
CONECT   85   66  138  145                                                  
CONECT   86   67  139  148                                                  
CONECT   87   71  133  147                                                  
CONECT   88   78  134  149                                                  
CONECT   89   79  140  146                                                  
CONECT   90   80  132  143                                                  
CONECT   91   98  128  149                                                  
CONECT   92    7    8   21   27                                             
CONECT   93    9   19   52   53                                             
CONECT   94   10   34   52   55                                             
CONECT   95   11   20   53   96                                             
CONECT   96   12   28   43   95                                             
CONECT   97   35   36   80  129                                             
CONECT   98   22   44   54   91                                             
CONECT   99   29                                                            
CONECT  100   30                                                            
CONECT  101   31                                                            
CONECT  102   34                                                            
CONECT  103   35                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   45                                                            
CONECT  107   46                                                            
CONECT  108   54                                                            
CONECT  109   56                                                            
CONECT  110   57                                                            
CONECT  111   58                                                            
CONECT  112   59                                                            
CONECT  113   60                                                            
CONECT  114   61                                                            
CONECT  115   62                                                            
CONECT  116   63                                                            
CONECT  117   64                                                            
CONECT  118   65                                                            
CONECT  119   66                                                            
CONECT  120   67                                                            
CONECT  121   68                                                            
CONECT  122   69                                                            
CONECT  123   70                                                            
CONECT  124   71                                                            
CONECT  125   80                                                            
CONECT  126   81                                                            
CONECT  127   81                                                            
CONECT  128   91                                                            
CONECT  129   97                                                            
CONECT  130   32   82                                                       
CONECT  131   33   83                                                       
CONECT  132   36   90                                                       
CONECT  133   40   87                                                       
CONECT  134   39   88                                                       
CONECT  135   47   56                                                       
CONECT  136   48   84                                                       
CONECT  137   51   84                                                       
CONECT  138   49   85                                                       
CONECT  139   50   86                                                       
CONECT  140   55   89                                                       
CONECT  141   57   72                                                       
CONECT  142   73   83                                                       
CONECT  143   74   90                                                       
CONECT  144   75   82                                                       
CONECT  145   76   85                                                       
CONECT  146   77   89                                                       
CONECT  147   78   87                                                       
CONECT  148   79   86                                                       
CONECT  149   88   91                                                       
MASTER        0    0    0    0    0    0    0    0  149    0  324    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₉₈H₁₅₈O₅₁

Average Mass

2152.2910 Da

Monoisotopic Mass

2150.97700 Da

IUPAC Name

6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

Traditional Name

6-{[8a-({[3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-({5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-3-hydroxy-6-methyloctanoyl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(CC(O)CC(=O)OC(CC(O)CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O)C(C)CC)OC1OC(CO)C(O)C1O

InChI Identifier

InChI=1/C98H158O51/c1-13-37(3)47(135-56(109)25-42(105)24-48(38(4)14-2)136-84-65(118)61(114)51(31-101)137-84)23-41(104)26-57(110)141-72-39(5)134-88(78(68(72)121)147-87-71(124)76(145-85-66(119)62(115)59(112)49(29-99)138-85)73(40(6)133-87)142-83-70(123)74(46(107)33-131-83)143-90-80(125)97(129,35-103)36-132-90)149-91(128)98-22-21-92(7,8)27-44(98)43-15-16-53-93(9)19-18-55(94(10,34-102)52(93)17-20-95(53,11)96(43,12)28-54(98)108)140-89-79(148-86-67(120)63(116)60(113)50(30-100)139-86)75(69(122)77(146-89)81(126)127)144-82-64(117)58(111)45(106)32-130-82/h15,34,37-42,44-55,58-80,82-90,99-101,103-108,111-125,129H,13-14,16-33,35-36H2,1-12H3,(H,126,127)

InChI Key

QSLOMCJHFMYZKQ-UHFFFAOYNA-N

Experimental Spectra

Not Available

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	-5.2	ChemAxon
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	48	ChemAxon
Hydrogen Donor Count	26	ChemAxon
Polar Surface Area	795.93 Å²	ChemAxon
Rotatable Bond Count	41	ChemAxon
Refractivity	489.61 m³·mol⁻¹	ChemAxon
Polarizability	219.39 Å³	ChemAxon
Number of Rings	14	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 QS 18 (NP0337913)

MOL for NP0337913 (QS 18)

3D MOL for NP0337913 (QS 18)

3D SDF for NP0337913 (QS 18)

3D-SDF for NP0337913 (QS 18)

PDB for NP0337913 (QS 18)

3D PDB for NP0337913 (QS 18)

SMILES for NP0337913 (QS 18)

INCHI for NP0337913 (QS 18)

Structure for NP0337913 (QS 18)

3D Structure for NP0337913 (QS 18)