NP-MRD: Showing NP-Card for [(24r,25s,29s,31s,37z)-14,18,19,24,29,31-hexahydroxy-3,11,16,23-tetramethyl-27-oxo-26,41-dioxapentacyclo[23.9.4.2²,³³.1¹⁷,²¹.0²,⁷]hentetraconta-6,33,37-trien-20-yl]oxidanesulfonic acid (NP0202316)

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Record Information

Version

2.0

Created at

2022-09-04 21:30:56 UTC

Updated at

2022-09-04 21:30:56 UTC

NP-MRD ID

NP0202316

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(24r,25s,29s,31s,37z)-14,18,19,24,29,31-hexahydroxy-3,11,16,23-tetramethyl-27-oxo-26,41-dioxapentacyclo[23.9.4.2²,³³.1¹⁷,²¹.0²,⁷]hentetraconta-6,33,37-trien-20-yl]oxidanesulfonic acid

Description

[(24R,25S,29S,31S,37Z)-14,18,19,24,29,31-hexahydroxy-3,11,16,23-tetramethyl-27-oxo-26,41-dioxapentacyclo[23.9.4.2²,³³.1¹⁷,²¹.0²,⁷]Hentetraconta-6,33,37-trien-20-yl]oxidanesulfonic acid belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on [(24R,25S,29S,31S,37Z)-14,18,19,24,29,31-hexahydroxy-3,11,16,23-tetramethyl-27-oxo-26,41-dioxapentacyclo[23.9.4.2²,³³.1¹⁷,²¹.0²,⁷]Hentetraconta-6,33,37-trien-20-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042223302D          

 57 61  0  0  1  0            999 V2000
    4.4337   -0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626   -0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725    0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    0.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    1.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718    1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    1.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790    2.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    3.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    3.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    4.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    2.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    3.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    3.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307    4.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    3.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    3.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    3.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    3.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    4.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    5.5087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1290    5.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    6.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724    5.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238    7.1983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0026    7.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    6.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    5.8010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5541    5.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897    5.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7277    5.5700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7735    6.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5529    5.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8620    6.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    4.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7563    4.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5302    3.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0522    2.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8699    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6510    1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5067    1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9313    0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4477   -0.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8708    2.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4157    2.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1587    3.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9708    3.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6148    4.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9217    5.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7384    5.2294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5550    5.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8555    4.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6213    6.0461    0.0000 O   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
  7  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
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 15 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
  2 47  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 38 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  2  0  0  0  0
 54 57  1  0  0  0  0
M  END

     RDKit          3D

127131  0  0  0  0  0  0  0  0999 V2000
   -0.5337   -6.8666    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -5.3589    0.1119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1343   -5.0259    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0194   -2.2941   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -3.2478    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1652   -2.9573    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5604   -1.5246    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3690   -0.5880    0.9832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9517   -0.9387    2.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819   -0.8259   -0.0709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1031   -0.6587   -1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6937    0.6966   -1.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401    1.6736   -1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663    1.1337   -1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971    0.0689   -0.1437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8189    0.7687    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    1.5610    1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    1.2491    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935    2.0442   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    2.7695    1.0160 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0244    4.1368    1.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1829    5.3522   -0.2592 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.0072    4.3543   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7786    1.0457   -1.0576 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0923   -0.0339   -0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122   -1.1576   -0.7195 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0850   -2.4124   -0.8472 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9834   -3.5267   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -2.7288    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437   -3.2974   -0.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8885   -3.6086   -1.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184   -4.5442    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832   -4.6787    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1000   -1.3342   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9958    3.6597    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042223302D          

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M  END
> <DATABASE_ID>
NP0202316

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC=C2CCCC(C)CCC(O)CC(C)C3OC(CC(C)[C@@H](O)[C@H]4OC(=O)C[C@@H](O)C[C@@H](O)CC5=CC(CCC=C4)C12CC5)C(OS(O)(=O)=O)C(O)C3O

> <INCHI_IDENTIFIER>
InChI=1S/C43H70O13S/c1-25-9-7-12-30-13-8-10-28(4)43(30)18-17-29-21-31(43)11-5-6-14-35(54-37(47)24-34(46)23-33(45)22-29)38(48)26(2)20-36-42(56-57(51,52)53)40(50)39(49)41(55-36)27(3)19-32(44)16-15-25/h6,13-14,21,25-28,31-36,38-42,44-46,48-50H,5,7-12,15-20,22-24H2,1-4H3,(H,51,52,53)/b14-6-/t25?,26?,27?,28?,31?,32?,33-,34-,35-,36?,38+,39?,40?,41?,42?,43?/m0/s1

> <INCHI_KEY>
VYIRIEVKAHOYPH-FIYSIWMXSA-N

> <FORMULA>
C43H70O13S

> <MOLECULAR_WEIGHT>
827.08

> <EXACT_MASS>
826.453713488

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
89.20552135712396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(24R,25S,29S,31S,37Z)-14,18,19,24,29,31-hexahydroxy-3,11,16,23-tetramethyl-27-oxo-26,41-dioxapentacyclo[23.9.4.2^{2,33}.1^{17,21}.0^{2,7}]hentetraconta-6,33,37-trien-20-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
2.7162780898843444

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.735998911283627

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.597496767153391

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6901610323516856

> <JCHEM_POLAR_SURFACE_AREA>
220.50999999999996

> <JCHEM_REFRACTIVITY>
215.81440000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(24R,25S,29S,31S,37Z)-14,18,19,24,29,31-hexahydroxy-3,11,16,23-tetramethyl-27-oxo-26,41-dioxapentacyclo[23.9.4.2^{2,33}.1^{17,21}.0^{2,7}]hentetraconta-6,33,37-trien-20-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       8.276  -1.685   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.517  -0.164   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.042   0.270   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.727   1.067   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.543   2.091   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.054   3.617   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.600   3.499   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.494   4.709   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.760   6.161   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.041   6.416   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.286   7.757   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.496   5.118   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.013   5.616   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.723   7.130   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.857   8.203   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.377   7.746   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.847   6.177   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.737   6.165   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.695   7.283   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.248   7.202   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.531   8.776   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.139  10.283   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.708  11.044   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.251  11.597   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.175  10.495   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.662  13.043   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.151  13.437   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.738  14.920   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.065  12.324   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.463  10.829   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.768  10.010   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.407   9.701   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.692  10.397   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.777  11.935   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.232  10.110   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.809  11.538   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.485   9.283   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.478   7.954   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.056   6.385   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      15.031   5.127   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.690   3.570   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.149   3.074   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.013   2.129   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.939   0.985   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.902  -0.216   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.586   0.183   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.065  -0.207   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.559   5.480   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      17.576   4.323   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      17.096   6.930   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      18.612   7.201   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      16.081   8.114   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      16.654   9.543   0.000  0.00  0.00           O+0
HETATM   54  S   UNK     0      18.178   9.762   0.000  0.00  0.00           S+0
HETATM   55  O   UNK     0      19.703   9.980   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      18.397   8.237   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      17.960  11.286   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    6   13   17                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   32                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   15                                                       
CONECT   33   22   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   52                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   48                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46    2                                                       
CONECT   48   40   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   38   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56   57                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   54                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Value	Source
[(24R,25S,29S,31S,37Z)-14,18,19,24,29,31-Hexahydroxy-3,11,16,23-tetramethyl-27-oxo-26,41-dioxapentacyclo[23.9.4.2,.1,.0,]hentetraconta-6,33,37-trien-20-yl]oxidanesulfonate	Generator
[(24R,25S,29S,31S,37Z)-14,18,19,24,29,31-Hexahydroxy-3,11,16,23-tetramethyl-27-oxo-26,41-dioxapentacyclo[23.9.4.2,.1,.0,]hentetraconta-6,33,37-trien-20-yl]oxidanesulphonate	Generator
[(24R,25S,29S,31S,37Z)-14,18,19,24,29,31-Hexahydroxy-3,11,16,23-tetramethyl-27-oxo-26,41-dioxapentacyclo[23.9.4.2,.1,.0,]hentetraconta-6,33,37-trien-20-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₄₃H₇₀O₁₃S

Average Mass

827.0800 Da

Monoisotopic Mass

826.45371 Da

IUPAC Name

[(24R,25S,29S,31S,37Z)-14,18,19,24,29,31-hexahydroxy-3,11,16,23-tetramethyl-27-oxo-26,41-dioxapentacyclo[23.9.4.2^{2,33}.1^{17,21}.0^{2,7}]hentetraconta-6,33,37-trien-20-yl]oxidanesulfonic acid

Traditional Name

[(24R,25S,29S,31S,37Z)-14,18,19,24,29,31-hexahydroxy-3,11,16,23-tetramethyl-27-oxo-26,41-dioxapentacyclo[23.9.4.2^{2,33}.1^{17,21}.0^{2,7}]hentetraconta-6,33,37-trien-20-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC1CCC=C2CCCC(C)CCC(O)CC(C)C3OC(CC(C)[C@@H](O)[C@H]4OC(=O)C[C@@H](O)C[C@@H](O)CC5=CC(CCC=C4)C12CC5)C(OS(O)(=O)=O)C(O)C3O

InChI Identifier

InChI=1S/C43H70O13S/c1-25-9-7-12-30-13-8-10-28(4)43(30)18-17-29-21-31(43)11-5-6-14-35(54-37(47)24-34(46)23-33(45)22-29)38(48)26(2)20-36-42(56-57(51,52)53)40(50)39(49)41(55-36)27(3)19-32(44)16-15-25/h6,13-14,21,25-28,31-36,38-42,44-46,48-50H,5,7-12,15-20,22-24H2,1-4H3,(H,51,52,53)/b14-6-/t25?,26?,27?,28?,31?,32?,33-,34-,35-,36?,38+,39?,40?,41?,42?,43?/m0/s1

InChI Key

VYIRIEVKAHOYPH-FIYSIWMXSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Monosaccharide
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Organic sulfuric acid or derivatives
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.72	ChemAxon
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	220.51 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	215.81 m³·mol⁻¹	ChemAxon
Polarizability	89.21 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	No	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

101091587

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(24r,25s,29s,31s,37z)-14,18,19,24,29,31-hexahydroxy-3,11,16,23-tetramethyl-27-oxo-26,41-dioxapentacyclo[23.9.4.2²,³³.1¹⁷,²¹.0²,⁷]hentetraconta-6,33,37-trien-20-yl]oxidanesulfonic acid (NP0202316)

MOL for NP0202316 ([(24r,25s,29s,31s,37z)-14,18,19,24,29,31-hexahydroxy-3,11,16,23-tetramethyl-27-oxo-26,41-dioxapentacyclo[23.9.4.2²,³³.1¹⁷,²¹.0²,⁷]hentetraconta-6,33,37-trien-20-yl]oxidanesulfonic acid)

3D MOL for NP0202316 ([(24r,25s,29s,31s,37z)-14,18,19,24,29,31-hexahydroxy-3,11,16,23-tetramethyl-27-oxo-26,41-dioxapentacyclo[23.9.4.2²,³³.1¹⁷,²¹.0²,⁷]hentetraconta-6,33,37-trien-20-yl]oxidanesulfonic acid)

3D SDF for NP0202316 ([(24r,25s,29s,31s,37z)-14,18,19,24,29,31-hexahydroxy-3,11,16,23-tetramethyl-27-oxo-26,41-dioxapentacyclo[23.9.4.2²,³³.1¹⁷,²¹.0²,⁷]hentetraconta-6,33,37-trien-20-yl]oxidanesulfonic acid)

3D-SDF for NP0202316 ([(24r,25s,29s,31s,37z)-14,18,19,24,29,31-hexahydroxy-3,11,16,23-tetramethyl-27-oxo-26,41-dioxapentacyclo[23.9.4.2²,³³.1¹⁷,²¹.0²,⁷]hentetraconta-6,33,37-trien-20-yl]oxidanesulfonic acid)

PDB for NP0202316 ([(24r,25s,29s,31s,37z)-14,18,19,24,29,31-hexahydroxy-3,11,16,23-tetramethyl-27-oxo-26,41-dioxapentacyclo[23.9.4.2²,³³.1¹⁷,²¹.0²,⁷]hentetraconta-6,33,37-trien-20-yl]oxidanesulfonic acid)

3D PDB for NP0202316 ([(24r,25s,29s,31s,37z)-14,18,19,24,29,31-hexahydroxy-3,11,16,23-tetramethyl-27-oxo-26,41-dioxapentacyclo[23.9.4.2²,³³.1¹⁷,²¹.0²,⁷]hentetraconta-6,33,37-trien-20-yl]oxidanesulfonic acid)

SMILES for NP0202316 ([(24r,25s,29s,31s,37z)-14,18,19,24,29,31-hexahydroxy-3,11,16,23-tetramethyl-27-oxo-26,41-dioxapentacyclo[23.9.4.2²,³³.1¹⁷,²¹.0²,⁷]hentetraconta-6,33,37-trien-20-yl]oxidanesulfonic acid)

INCHI for NP0202316 ([(24r,25s,29s,31s,37z)-14,18,19,24,29,31-hexahydroxy-3,11,16,23-tetramethyl-27-oxo-26,41-dioxapentacyclo[23.9.4.2²,³³.1¹⁷,²¹.0²,⁷]hentetraconta-6,33,37-trien-20-yl]oxidanesulfonic acid)

Structure for NP0202316 ([(24r,25s,29s,31s,37z)-14,18,19,24,29,31-hexahydroxy-3,11,16,23-tetramethyl-27-oxo-26,41-dioxapentacyclo[23.9.4.2²,³³.1¹⁷,²¹.0²,⁷]hentetraconta-6,33,37-trien-20-yl]oxidanesulfonic acid)

3D Structure for NP0202316 ([(24r,25s,29s,31s,37z)-14,18,19,24,29,31-hexahydroxy-3,11,16,23-tetramethyl-27-oxo-26,41-dioxapentacyclo[23.9.4.2²,³³.1¹⁷,²¹.0²,⁷]hentetraconta-6,33,37-trien-20-yl]oxidanesulfonic acid)