NP-MRD: Showing NP-Card for 3-oxo-3-{[(12e,14z,22z)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid (NP0247585)

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Record Information

Version

2.0

Created at

2022-09-07 09:29:08 UTC

Updated at

2022-09-07 09:29:08 UTC

NP-MRD ID

NP0247585

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-oxo-3-{[(12e,14z,22z)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid

Description

3-Oxo-3-({5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4E)-4-methyl-10-(N'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]Hentetraconta-12,14,22-trien-3-yl}oxy)propanoic 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 3-oxo-3-({5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4E)-4-methyl-10-(N'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]Hentetraconta-12,14,22-trien-3-yl}oxy)propanoic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072211292D          

 85 86  0  0  0  0            999 V2000
   -8.9680    0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2536    1.3403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5391    0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5391    0.1028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8246    1.3403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1101    0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3957    1.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812    0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667    1.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523    0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072211292D          

 85 86  0  0  0  0            999 V2000
   -8.9680    0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2536    1.3403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5391    0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5391    0.1028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8246    1.3403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1101    0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3957    1.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812    0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667    1.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523    0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378    1.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233    0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1030    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6710    0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    0.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292    0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4924   -0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9625   -0.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7779   -0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0053   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298   -1.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1956   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2863   -1.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254   -1.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537   -1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663   -0.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    0.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534    0.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4078    4.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6756    5.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4853    5.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1338    5.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4017    6.5279    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  2  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  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 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
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  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
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 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
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 54 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 75 76  2  0  0  0  0
 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
 78 79  1  0  0  0  0
 17 79  1  0  0  0  0
 79 80  1  0  0  0  0
 52 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 82 84  1  0  0  0  0
 49 84  1  0  0  0  0
 84 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247585

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(=N)NCCCCC\C=C(/C)CC(C)C1OC(=O)C(C)C(O)C(C)=CCC(O)C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)CC(O)C(C)C(O)C=CC=CC1C)OC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C62H109N3O20/c1-34(17-13-11-12-16-24-65-61(63)64-10)25-38(5)58-37(4)18-14-15-19-47(68)39(6)50(71)28-44(67)26-43(66)27-45(83-56(78)32-55(76)77)29-46-30-53(74)59(80)62(82,85-46)33-54(75)35(2)20-22-48(69)40(7)51(72)31-52(73)41(8)49(70)23-21-36(3)57(79)42(9)60(81)84-58/h14-15,17-19,21,35,37-54,57-59,66-75,79-80,82H,11-13,16,20,22-33H2,1-10H3,(H,76,77)(H3,63,64,65)/b18-14-,19-15-,34-17+,36-21-

> <INCHI_KEY>
XCVHAWZLPUJTAT-XAUKPKROSA-N

> <FORMULA>
C62H109N3O20

> <MOLECULAR_WEIGHT>
1216.555

> <EXACT_MASS>
1215.760442922

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
194

> <JCHEM_AVERAGE_POLARIZABILITY>
133.21194066919332

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxo-3-{[(12E,14Z,22Z)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4E)-4-methyl-10-(N'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid

> <JCHEM_LOGP>
-0.29096076596606674

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.933280394186777

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1995242658786447

> <JCHEM_PKA_STRONGEST_BASIC>
12.35079192587428

> <JCHEM_POLAR_SURFACE_AREA>
410.0300000000001

> <JCHEM_REFRACTIVITY>
332.4048999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-{[(12E,14Z,22Z)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4E)-4-methyl-10-(N'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -16.740   1.732   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -15.407   2.502   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -14.073   1.732   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -14.073   0.192   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0     -12.739   2.502   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0     -11.406   1.732   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.072   2.502   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.738   1.732   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.405   2.502   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.071   1.732   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.737   2.502   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.404   1.732   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.404   0.192   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.070   2.502   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.736   1.732   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.736   0.192   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.598   2.502   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.060   3.895   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.479   5.377   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.990   5.081   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.648   6.907   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.188   6.865   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.563   8.445   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.089   8.656   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.227   9.948   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.696  10.407   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.353  11.374   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.159  12.686   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.171  13.848   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.097  14.952   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.360  14.827   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.482  16.092   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.693  15.597   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.036  16.989   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.135  16.137   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.647  16.432   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.477  17.963   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.186  16.474   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.271  18.012   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.712  16.263   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.048  17.766   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.181  15.803   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.556  15.108   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.796  14.196   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.808  15.357   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.870  13.092   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      17.059  14.071   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      16.748  11.826   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.405  10.434   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      18.100  11.808   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      16.905   8.977   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      17.916   7.816   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.909   5.883   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.572   4.381   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      19.042   3.921   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      20.175   4.964   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      19.838   6.467   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      21.644   4.504   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      22.777   5.547   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      22.441   7.050   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      24.247   5.088   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      16.992   2.954   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      16.186   1.642   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      17.427   0.730   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      15.174   0.481   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.986  -0.498   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      14.863  -1.764   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      12.652  -1.268   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      11.210  -1.808   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      11.629  -3.290   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       9.698  -2.104   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       9.868  -3.634   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       8.159  -2.146   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       8.074  -3.684   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       6.634  -1.935   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       5.164  -1.475   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       3.790  -0.779   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       2.549   0.133   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       1.475   1.236   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       0.286   0.257   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      19.428   8.111   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      19.928   9.568   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      21.439   9.863   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      18.916  10.729   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      19.416  12.185   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                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   79                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   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                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51   84                                             
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   81                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   62                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   54   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   17   80                                                  
CONECT   80   79                                                            
CONECT   81   52   82                                                       
CONECT   82   81   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82   49   85                                                  
CONECT   85   84                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  172    0
END

View in JSmol

Synonyms

Value	Source
3-oxo-3-({5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4E)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl}oxy)propanoate	Generator

Chemical Formula

C₆₂H₁₀₉N₃O₂₀

Average Mass

1216.5550 Da

Monoisotopic Mass

1215.76044 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CNC(=N)NCCCCC\C=C(/C)CC(C)C1OC(=O)C(C)C(O)C(C)=CCC(O)C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)CC(O)C(C)C(O)C=CC=CC1C)OC(=O)CC(O)=O

InChI Identifier

InChI=1S/C62H109N3O20/c1-34(17-13-11-12-16-24-65-61(63)64-10)25-38(5)58-37(4)18-14-15-19-47(68)39(6)50(71)28-44(67)26-43(66)27-45(83-56(78)32-55(76)77)29-46-30-53(74)59(80)62(82,85-46)33-54(75)35(2)20-22-48(69)40(7)51(72)31-52(73)41(8)49(70)23-21-36(3)57(79)42(9)60(81)84-58/h14-15,17-19,21,35,37-54,57-59,66-75,79-80,82H,11-13,16,20,22-33H2,1-10H3,(H,76,77)(H3,63,64,65)/b18-14-,19-15-,34-17+,36-21-

InChI Key

XCVHAWZLPUJTAT-XAUKPKROSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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
Tricarboxylic acid or derivatives
1,3-dicarbonyl compound
Oxane
Monosaccharide
Secondary alcohol
Lactone
Hemiacetal
Guanidine
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboximidamide
Polyol
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Alcohol
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

21254215

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

LOTUS database [Link]

Showing NP-Card for 3-oxo-3-{[(12e,14z,22z)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid (NP0247585)

MOL for NP0247585 (3-oxo-3-{[(12e,14z,22z)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid)

3D MOL for NP0247585 (3-oxo-3-{[(12e,14z,22z)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid)

3D SDF for NP0247585 (3-oxo-3-{[(12e,14z,22z)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid)

3D-SDF for NP0247585 (3-oxo-3-{[(12e,14z,22z)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid)

PDB for NP0247585 (3-oxo-3-{[(12e,14z,22z)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid)

3D PDB for NP0247585 (3-oxo-3-{[(12e,14z,22z)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid)

SMILES for NP0247585 (3-oxo-3-{[(12e,14z,22z)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid)

INCHI for NP0247585 (3-oxo-3-{[(12e,14z,22z)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid)

Structure for NP0247585 (3-oxo-3-{[(12e,14z,22z)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid)

3D Structure for NP0247585 (3-oxo-3-{[(12e,14z,22z)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid)