NP-MRD: Showing NP-Card for 15',16',17',18',20',21'-hexahydroxy-6-(2-hydroxybutyl)-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0³,⁷]triacontane]-3'(7'),8',22'-trien-24'-one (NP0278982)

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Record Information

Version

2.0

Created at

2022-09-09 04:12:15 UTC

Updated at

2022-09-09 04:12:16 UTC

NP-MRD ID

NP0278982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15',16',17',18',20',21'-hexahydroxy-6-(2-hydroxybutyl)-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0³,⁷]triacontane]-3'(7'),8',22'-trien-24'-one

Description

15',16',17',18',20',21'-Hexahydroxy-6-(2-hydroxybutyl)-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0³,⁷]Triacontane]-3'(7'),8',22'-trien-24'-one 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 15',16',17',18',20',21'-hexahydroxy-6-(2-hydroxybutyl)-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0³,⁷]Triacontane]-3'(7'),8',22'-trien-24'-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092206122D          

 53 56  0  0  0  0            999 V2000
    9.3564    2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5895    2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1162    1.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5823    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2291    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
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 42 43  1  0  0  0  0
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 10 45  1  0  0  0  0
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 49 52  1  0  0  0  0
 41 52  1  0  0  0  0
 10 53  1  0  0  0  0
  6 53  1  0  0  0  0
M  END

     RDKit          3D

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   -2.0753    2.5463   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489    3.6236   -2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    1.7370    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006    1.8350    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    1.1192   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -0.3922    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862   -1.0689   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.2933   -0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    0.5939   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491    4.3868   -2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715    4.1201   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949    2.8709   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274    5.7588    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.9865   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    6.8233    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443    5.2634   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    6.0831   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
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 18 20  1  1
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 21 22  1  0
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 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
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 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  6
 31 34  1  0
 34 35  1  0
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 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 42 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 49 52  1  0
 10 53  1  1
 53  6  1  0
 45 10  1  0
 46 12  1  0
 52 41  1  0
  1 54  1  0
  1 55  1  0
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  2 57  1  0
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  3 59  1  6
  4 60  1  0
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  5 62  1  0
  6 63  1  1
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  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  6
 16 73  1  0
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 27 87  1  6
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 29 89  1  6
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 33 94  1  0
 34 95  1  0
 34 96  1  0
 35 97  1  0
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 36 99  1  0
 36100  1  0
 37101  1  0
 37102  1  0
 38103  1  0
 38104  1  0
 39105  1  0
 40106  1  0
 43107  1  0
 43108  1  0
 44109  1  6
 46110  1  1
 47111  1  0
 47112  1  0
 47113  1  0
 50114  1  0
 50115  1  0
 50116  1  0
 51117  1  0
 51118  1  0
 51119  1  0
 52120  1  0
 52121  1  0
M  END


  Mrv1652309092206122D          

 53 56  0  0  0  0            999 V2000
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    8.5895    2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4694    1.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1162    1.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7025    1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5823    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2291    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421   -0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6953   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5751   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082   -1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6881   -2.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9212   -2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744   -2.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -3.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341   -3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873   -3.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -3.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044   -2.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -2.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492   -1.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -1.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808   -1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477   -0.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671   -0.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    0.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244    0.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    1.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678    3.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145    2.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212    2.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081    1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    0.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    0.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1614   -1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4419    1.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674    3.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953    2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8154    0.4125    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 10 45  1  0  0  0  0
 44 46  1  0  0  0  0
 12 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 41 52  1  0  0  0  0
 10 53  1  0  0  0  0
  6 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0278982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(O)CC1CCCC2(CC3OC(=O)C=CC(C)(O)C(O)C(C)C(O)C(O)C(O)C(C)(O)CCCCCC=CC4=C(CC(O2)C3C)OC(C)(C)C4)O1

> <INCHI_IDENTIFIER>
InChI=1S/C41H68O12/c1-8-28(42)21-29-16-14-19-41(51-29)24-32-25(2)30(53-41)22-31-27(23-38(4,5)52-31)15-12-10-9-11-13-18-39(6,48)37(47)35(45)34(44)26(3)36(46)40(7,49)20-17-33(43)50-32/h12,15,17,20,25-26,28-30,32,34-37,42,44-49H,8-11,13-14,16,18-19,21-24H2,1-7H3

> <INCHI_KEY>
PAJGLWCAYLASCS-UHFFFAOYSA-N

> <FORMULA>
C41H68O12

> <MOLECULAR_WEIGHT>
752.983

> <EXACT_MASS>
752.47107763

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
83.39544508319604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15',16',17',18',20',21'-hexahydroxy-6-(2-hydroxybutyl)-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0^{3,7}]triacontane]-3'(7'),8',22'-trien-24'-one

> <JCHEM_LOGP>
3.1595466163333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.28443783301163

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.609742853458194

> <JCHEM_PKA_STRONGEST_BASIC>
-2.717181862402162

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
202.55340000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
15',16',17',18',20',21'-hexahydroxy-6-(2-hydroxybutyl)-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0^{3,7}]triacontane]-3'(7'),8',22'-trien-24'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      17.465   5.520   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.034   4.952   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.810   3.429   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      17.017   2.473   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.378   2.861   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.154   1.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.361   0.382   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.137  -1.142   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.705  -1.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.498  -0.754   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.274  -2.277   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.842  -2.845   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.618  -4.368   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.186  -4.936   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.979  -3.980   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.962  -6.460   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.530  -7.027   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.323  -6.071   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.591  -7.426   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.861  -5.586   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.547  -4.548   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.372  -3.247   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.340  -3.592   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.908  -4.159   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.564  -2.068   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.996  -1.500   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.357  -1.112   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.925  -1.680   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.581   0.412   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.013   0.979   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.374   1.368   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.642   0.013   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.912   1.853   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.598   2.891   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.391   3.847   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.615   5.371   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.046   5.938   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.254   4.982   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.685   5.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.693   4.680   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.668   3.070   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.876   2.114   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.652   0.591   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.859  -0.365   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.291   0.202   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.635  -1.889   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.203  -2.456   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.158   2.967   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.743   4.450   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.262   4.708   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.646   5.987   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.205   4.514   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.722   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   53                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   45   53                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   46                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   52                                                  
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44   10                                                       
CONECT   46   44   12   47                                                  
CONECT   47   46                                                            
CONECT   48   42   49                                                       
CONECT   49   48   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49   41                                                       
CONECT   53   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₈O₁₂

Average Mass

752.9830 Da

Monoisotopic Mass

752.47108 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(O)CC1CCCC2(CC3OC(=O)C=CC(C)(O)C(O)C(C)C(O)C(O)C(O)C(C)(O)CCCCCC=CC4=C(CC(O2)C3C)OC(C)(C)C4)O1

InChI Identifier

InChI=1S/C41H68O12/c1-8-28(42)21-29-16-14-19-41(51-29)24-32-25(2)30(53-41)22-31-27(23-38(4,5)52-31)15-12-10-9-11-13-18-39(6,48)37(47)35(45)34(44)26(3)36(46)40(7,49)20-17-33(43)50-32/h12,15,17,20,25-26,28-30,32,34-37,42,44-49H,8-11,13-14,16,18-19,21-24H2,1-7H3

InChI Key

PAJGLWCAYLASCS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

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
Ketal
Oxane
Dihydrofuran
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Alcohol
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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

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

85072085

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15',16',17',18',20',21'-hexahydroxy-6-(2-hydroxybutyl)-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0³,⁷]triacontane]-3'(7'),8',22'-trien-24'-one (NP0278982)

MOL for NP0278982 (15',16',17',18',20',21'-hexahydroxy-6-(2-hydroxybutyl)-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0³,⁷]triacontane]-3'(7'),8',22'-trien-24'-one)

3D MOL for NP0278982 (15',16',17',18',20',21'-hexahydroxy-6-(2-hydroxybutyl)-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0³,⁷]triacontane]-3'(7'),8',22'-trien-24'-one)

3D SDF for NP0278982 (15',16',17',18',20',21'-hexahydroxy-6-(2-hydroxybutyl)-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0³,⁷]triacontane]-3'(7'),8',22'-trien-24'-one)

3D-SDF for NP0278982 (15',16',17',18',20',21'-hexahydroxy-6-(2-hydroxybutyl)-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0³,⁷]triacontane]-3'(7'),8',22'-trien-24'-one)

PDB for NP0278982 (15',16',17',18',20',21'-hexahydroxy-6-(2-hydroxybutyl)-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0³,⁷]triacontane]-3'(7'),8',22'-trien-24'-one)

3D PDB for NP0278982 (15',16',17',18',20',21'-hexahydroxy-6-(2-hydroxybutyl)-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0³,⁷]triacontane]-3'(7'),8',22'-trien-24'-one)

SMILES for NP0278982 (15',16',17',18',20',21'-hexahydroxy-6-(2-hydroxybutyl)-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0³,⁷]triacontane]-3'(7'),8',22'-trien-24'-one)

INCHI for NP0278982 (15',16',17',18',20',21'-hexahydroxy-6-(2-hydroxybutyl)-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0³,⁷]triacontane]-3'(7'),8',22'-trien-24'-one)

Structure for NP0278982 (15',16',17',18',20',21'-hexahydroxy-6-(2-hydroxybutyl)-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0³,⁷]triacontane]-3'(7'),8',22'-trien-24'-one)

3D Structure for NP0278982 (15',16',17',18',20',21'-hexahydroxy-6-(2-hydroxybutyl)-5',5',15',19',21',30'-hexamethyl-4',25',29'-trioxaspiro[oxane-2,28'-tricyclo[24.3.1.0³,⁷]triacontane]-3'(7'),8',22'-trien-24'-one)