NP-MRD: Showing NP-Card for 3-oxo-3-{[(10e,12z,20e)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}propanoic acid (NP0200975)

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Record Information

Version

2.0

Created at

2022-09-04 19:55:50 UTC

Updated at

2022-09-04 19:55:50 UTC

NP-MRD ID

NP0200975

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-oxo-3-{[(10e,12z,20e)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}propanoic acid

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042221552D          

 80 81  0  0  0  0            999 V2000
  -10.5582   -0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8437    0.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1292   -0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1292   -1.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4148    0.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7003   -0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9858    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2714   -0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5569    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8424   -0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135   -0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

183184  0  0  0  0  0  0  0  0999 V2000
   15.7959    3.9737   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042221552D          

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    7.4256    5.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0521    5.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9023    4.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2471    3.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6374    4.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491    3.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663    2.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3977    1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1476    0.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9074    0.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5657    0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4644    1.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3255    0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9838    0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    1.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7436    0.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7573   -0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2401   -0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8324   -1.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6136   -1.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991   -1.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2439   -2.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210   -2.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223   -2.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058   -2.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566   -2.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -2.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2815    2.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5795    3.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948    3.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0623    3.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3604    4.6899    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  2  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  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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  2  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
 34 35  1  0  0  0  0
 34 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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 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
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 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  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 52 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 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
 68 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 73 74  1  0  0  0  0
 19 74  1  0  0  0  0
 74 75  1  0  0  0  0
 50 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 47 79  1  0  0  0  0
 79 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200975

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(=N)NCCC\C=C\CCCC(C)CC(C)C1OC(=O)C(C)C(O)\C=C/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)C(C)C(O)\C=C/C=C\C1C)OC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C59H103N3O18/c1-34(18-14-12-10-11-13-17-25-62-58(60)61-9)26-38(5)55-37(4)19-15-16-20-45(64)39(6)49(68)28-42(63)27-43(78-54(74)32-53(72)73)29-44-30-51(70)56(75)59(77,80-44)33-52(71)36(3)22-23-46(65)40(7)50(69)31-48(67)35(2)21-24-47(66)41(8)57(76)79-55/h10-11,15-16,19-21,24,34-52,55-56,63-71,75,77H,12-14,17-18,22-23,25-33H2,1-9H3,(H,72,73)(H3,60,61,62)/b11-10+,19-15-,20-16-,24-21-

> <INCHI_KEY>
VAYOSPAPALLOIO-VYPJZZTKSA-N

> <FORMULA>
C59H103N3O18

> <MOLECULAR_WEIGHT>
1142.476

> <EXACT_MASS>
1141.723663489

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
183

> <JCHEM_AVERAGE_POLARIZABILITY>
124.881360280675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxo-3-{[(10E,12Z,20E)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(8E)-4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}propanoic acid

> <JCHEM_LOGP>
1.4248730470118378

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.935528579553862

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1995250735749377

> <JCHEM_PKA_STRONGEST_BASIC>
12.409451087969245

> <JCHEM_POLAR_SURFACE_AREA>
369.57000000000005

> <JCHEM_REFRACTIVITY>
315.9908999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-{[(10E,12Z,20E)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(8E)-4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}propanoic 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     -19.709  -0.634   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -18.375   0.136   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -17.041  -0.634   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -17.041  -2.174   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0     -15.708   0.136   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0     -14.374  -0.634   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.040   0.136   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.707  -0.634   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.373   0.136   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.039  -0.634   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.706   0.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.372  -0.634   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.038   0.136   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.704  -0.634   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.704  -2.174   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.371   0.136   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.037  -0.634   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.037  -2.174   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.297   0.136   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.347   1.535   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.723   3.029   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.244   2.792   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.818   4.566   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.357   4.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.628   6.094   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.133   6.423   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.161   7.561   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.567   8.918   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.533  10.118   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.427  11.190   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.702  11.120   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.812  12.377   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.036  11.890   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.488  12.402   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.113  13.895   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.010  12.638   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.915  14.175   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.549  12.591   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.739  14.119   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.054  12.261   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.472  11.661   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.756  10.810   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.721  12.010   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.861   9.738   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.031  10.740   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.751   8.481   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.395   7.082   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      16.123   8.439   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      14.838   5.646   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      15.804   4.446   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.676   2.523   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.209   1.056   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      16.627   0.455   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      17.856   1.384   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      17.667   2.912   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      19.274   0.783   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.503   1.711   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      20.314   3.240   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      21.921   1.111   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      14.480  -0.301   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.515  -1.501   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      14.620  -2.573   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      12.345  -2.503   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      11.012  -3.273   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      11.655  -4.672   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       9.559  -3.785   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       9.935  -5.278   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       8.037  -4.021   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       8.132  -5.558   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       6.498  -3.973   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       4.994  -3.644   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       3.576  -3.044   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       2.292  -2.193   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       1.186  -1.121   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       0.017  -2.123   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      17.326   4.683   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      17.882   6.119   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      19.404   6.355   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      16.916   7.318   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      17.473   8.754   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                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   74                                                  
CONECT   20   19   21                                                       
CONECT   21   20   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                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49   79                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   76                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   60                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   52   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   19   75                                                  
CONECT   75   74                                                            
CONECT   76   50   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   47   80                                                  
CONECT   80   79                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  162    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₉H₁₀₃N₃O₁₈

Average Mass

1142.4760 Da

Monoisotopic Mass

1141.72366 Da

IUPAC Name

3-oxo-3-{[(10E,12Z,20E)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(8E)-4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CNC(=N)NCCC\C=C\CCCC(C)CC(C)C1OC(=O)C(C)C(O)\C=C/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)C(C)C(O)\C=C/C=C\C1C)OC(=O)CC(O)=O

InChI Identifier

InChI=1S/C59H103N3O18/c1-34(18-14-12-10-11-13-17-25-62-58(60)61-9)26-38(5)55-37(4)19-15-16-20-45(64)39(6)49(68)28-42(63)27-43(78-54(74)32-53(72)73)29-44-30-51(70)56(75)59(77,80-44)33-52(71)36(3)22-23-46(65)40(7)50(69)31-48(67)35(2)21-24-47(66)41(8)57(76)79-55/h10-11,15-16,19-21,24,34-52,55-56,63-71,75,77H,12-14,17-18,22-23,25-33H2,1-9H3,(H,72,73)(H3,60,61,62)/b11-10+,19-15-,20-16-,24-21-

InChI Key

VAYOSPAPALLOIO-VYPJZZTKSA-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

Species Name	Source	Reference
Streptomyces hygroscopicus	LOTUS Database	35616633

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	1.42	ChemAxon
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	12.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	369.57 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	315.99 m³·mol⁻¹	ChemAxon
Polarizability	124.88 Å³	ChemAxon
Number of Rings	2	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-oxo-3-{[(10e,12z,20e)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}propanoic acid (NP0200975)

MOL for NP0200975 (3-oxo-3-{[(10e,12z,20e)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}propanoic acid)

3D MOL for NP0200975 (3-oxo-3-{[(10e,12z,20e)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}propanoic acid)

3D SDF for NP0200975 (3-oxo-3-{[(10e,12z,20e)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}propanoic acid)

3D-SDF for NP0200975 (3-oxo-3-{[(10e,12z,20e)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}propanoic acid)

PDB for NP0200975 (3-oxo-3-{[(10e,12z,20e)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}propanoic acid)

3D PDB for NP0200975 (3-oxo-3-{[(10e,12z,20e)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}propanoic acid)

SMILES for NP0200975 (3-oxo-3-{[(10e,12z,20e)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}propanoic acid)

INCHI for NP0200975 (3-oxo-3-{[(10e,12z,20e)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}propanoic acid)

Structure for NP0200975 (3-oxo-3-{[(10e,12z,20e)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}propanoic acid)

3D Structure for NP0200975 (3-oxo-3-{[(10e,12z,20e)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-15-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy}propanoic acid)