NP-MRD: Showing NP-Card for {[(1s,4e,6r,8s,9s,10e,12s,13r,14s,16r,20s)-3,6,13,20-tetrahydroxy-8,14,19-trimethoxy-20-(methoxycarbonyl)-4,10,12,16-tetramethyl-21-oxo-2-azabicyclo[16.2.1]henicosa-2,4,10,18-tetraen-9-yl]oxy}methanimidic acid (NP0308238)

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Record Information

Version

2.0

Created at

2022-09-11 01:53:50 UTC

Updated at

2022-09-11 01:53:50 UTC

NP-MRD ID

NP0308238

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{[(1s,4e,6r,8s,9s,10e,12s,13r,14s,16r,20s)-3,6,13,20-tetrahydroxy-8,14,19-trimethoxy-20-(methoxycarbonyl)-4,10,12,16-tetramethyl-21-oxo-2-azabicyclo[16.2.1]henicosa-2,4,10,18-tetraen-9-yl]oxy}methanimidic acid

Description

Mccrearamycin B belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Based on a literature review very few articles have been published on Mccrearamycin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112203532D          

 44 45  0  0  1  0            999 V2000
    0.1457   -3.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235   -3.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -2.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522   -2.5171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0443   -3.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -1.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185    0.1258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5288   -0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571    0.8226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5933    1.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    0.0202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7325   -0.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700   -0.5234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7223   -0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047   -1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844   -1.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785   -1.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5191   -2.6359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2640   -2.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -1.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9436   -2.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6232   -3.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1335   -3.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887   -4.2807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3235   -5.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7091   -3.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -4.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -4.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846   -3.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398   -4.0548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   -2.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702   -2.4099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7354   -1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803   -1.2328    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
  5  3  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
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 27 28  2  0  0  0  0
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 25 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
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 34 35  1  1  0  0  0
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 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  4  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  1  0  0  0
 10 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END

     RDKit          3D

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   -4.2987   -0.7359    2.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0470    0.1044    0.5183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6433   -0.9343   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8355   -0.5226   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7455   -2.5290   -0.5829 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.0364    2.5074   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2207    1.4347   -2.7282 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3021   -0.6214   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0739    2.9431    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3725    0.5090   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2695    3.6913   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 14  1  0
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 30 74  1  0
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 30 76  1  0
M  END


  Mrv1652309112203532D          

 44 45  0  0  1  0            999 V2000
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    0.9235   -3.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0558   -1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185    0.1258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5288   -0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571    0.8226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5933    1.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    0.0202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7325   -0.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700   -0.5234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7223   -0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047   -1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844   -1.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785   -1.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5191   -2.6359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2640   -2.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -1.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543   -0.6809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741   -1.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988   -3.1036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9436   -2.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6232   -3.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1335   -3.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887   -4.2807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3235   -5.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7091   -3.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -4.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -4.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846   -3.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398   -4.0548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   -2.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702   -2.4099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7354   -1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803   -1.2328    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
  5  3  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  4  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  1  0  0  0
 10 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0308238

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](C)CC2=C(OC)[C@@](O)([C@H](N=C(O)\C(C)=C\[C@H](O)C[C@H](OC)[C@@H](OC(O)=N)\C(C)=C\[C@H](C)[C@H]1O)C2=O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C30H46N2O12/c1-14-9-19-23(35)25(30(39,26(19)42-7)28(37)43-8)32-27(36)17(4)12-18(33)13-21(41-6)24(44-29(31)38)16(3)11-15(2)22(34)20(10-14)40-5/h11-12,14-15,18,20-22,24-25,33-34,39H,9-10,13H2,1-8H3,(H2,31,38)(H,32,36)/b16-11+,17-12+/t14-,15+,18+,20+,21+,22-,24+,25-,30+/m1/s1

> <INCHI_KEY>
FUPMPXRFLMXKEE-JPIZSDEJSA-N

> <FORMULA>
C30H46N2O12

> <MOLECULAR_WEIGHT>
626.7

> <EXACT_MASS>
626.305074929

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
64.07042641160817

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,4E,6R,8S,9S,10E,12S,13R,14S,16R,20S)-3,6,13,20-tetrahydroxy-8,14,19-trimethoxy-20-(methoxycarbonyl)-4,10,12,16-tetramethyl-21-oxo-2-azabicyclo[16.2.1]henicosa-2,4,10,18-tetraen-9-yl]oxy}methanimidic acid

> <JCHEM_LOGP>
-1.0125939238437638

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.834667405204433

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.988507387678559

> <JCHEM_PKA_STRONGEST_BASIC>
11.572337806248598

> <JCHEM_POLAR_SURFACE_AREA>
217.64999999999995

> <JCHEM_REFRACTIVITY>
170.17740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{[(1S,4E,6R,8S,9S,10E,12S,13R,14S,16R,20S)-3,6,13,20-tetrahydroxy-8,14,19-trimethoxy-20-(methoxycarbonyl)-4,10,12,16-tetramethyl-21-oxo-2-azabicyclo[16.2.1]henicosa-2,4,10,18-tetraen-9-yl]oxy}methanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       0.272  -7.239   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.724  -6.726   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.005  -5.212   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.835  -4.211   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.457  -4.699   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.816  -6.196   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.795  -3.308   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.269  -3.106   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.680  -1.683   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.838  -2.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.959  -0.555   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.448   0.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.587  -0.801   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.038   1.657   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.573   1.535   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.574   2.706   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.061   4.158   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.932   0.038   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.967  -1.163   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.277  -0.977   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.682  -0.345   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.156  -2.512   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.424  -3.385   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.160  -2.032   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.302  -4.920   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.693  -4.258   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.815  -2.723   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      11.301  -1.271   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      13.205  -2.061   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.571  -5.793   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.961  -5.131   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.230  -6.004   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.449  -7.329   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.059  -7.991   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.937  -9.526   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.790  -7.118   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.400  -7.780   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.278  -9.315   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.131  -6.907   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.741  -7.569   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0       6.253  -5.372   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       4.984  -4.499   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.106  -2.963   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.497  -2.301   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    7   42                                             
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   43                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41    5   43                                                  
CONECT   43   42   10   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆N₂O₁₂

Average Mass

626.7000 Da

Monoisotopic Mass

626.30507 Da

IUPAC Name

{[(1S,4E,6R,8S,9S,10E,12S,13R,14S,16R,20S)-3,6,13,20-tetrahydroxy-8,14,19-trimethoxy-20-(methoxycarbonyl)-4,10,12,16-tetramethyl-21-oxo-2-azabicyclo[16.2.1]henicosa-2,4,10,18-tetraen-9-yl]oxy}methanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](C)CC2=C(OC)[C@@](O)([C@H](N=C(O)\C(C)=C\[C@H](O)C[C@H](OC)[C@@H](OC(O)=N)\C(C)=C\[C@H](C)[C@H]1O)C2=O)C(=O)OC

InChI Identifier

InChI=1S/C30H46N2O12/c1-14-9-19-23(35)25(30(39,26(19)42-7)28(37)43-8)32-27(36)17(4)12-18(33)13-21(41-6)24(44-29(31)38)16(3)11-15(2)22(34)20(10-14)40-5/h11-12,14-15,18,20-22,24-25,33-34,39H,9-10,13H2,1-8H3,(H2,31,38)(H,32,36)/b16-11+,17-12+/t14-,15+,18+,20+,21+,22-,24+,25-,30+/m1/s1

InChI Key

FUPMPXRFLMXKEE-JPIZSDEJSA-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 tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Substituents

Vinylogous ester
Cyclic carboximidic acid
Methyl ester
Tertiary alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Carboximidic acid derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Imine
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	-1	ChemAxon
pKa (Strongest Acidic)	-3	ChemAxon
pKa (Strongest Basic)	11.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	217.65 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	170.18 m³·mol⁻¹	ChemAxon
Polarizability	64.07 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440629

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591494

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {[(1s,4e,6r,8s,9s,10e,12s,13r,14s,16r,20s)-3,6,13,20-tetrahydroxy-8,14,19-trimethoxy-20-(methoxycarbonyl)-4,10,12,16-tetramethyl-21-oxo-2-azabicyclo[16.2.1]henicosa-2,4,10,18-tetraen-9-yl]oxy}methanimidic acid (NP0308238)

MOL for NP0308238 ({[(1s,4e,6r,8s,9s,10e,12s,13r,14s,16r,20s)-3,6,13,20-tetrahydroxy-8,14,19-trimethoxy-20-(methoxycarbonyl)-4,10,12,16-tetramethyl-21-oxo-2-azabicyclo[16.2.1]henicosa-2,4,10,18-tetraen-9-yl]oxy}methanimidic acid)

3D MOL for NP0308238 ({[(1s,4e,6r,8s,9s,10e,12s,13r,14s,16r,20s)-3,6,13,20-tetrahydroxy-8,14,19-trimethoxy-20-(methoxycarbonyl)-4,10,12,16-tetramethyl-21-oxo-2-azabicyclo[16.2.1]henicosa-2,4,10,18-tetraen-9-yl]oxy}methanimidic acid)

3D SDF for NP0308238 ({[(1s,4e,6r,8s,9s,10e,12s,13r,14s,16r,20s)-3,6,13,20-tetrahydroxy-8,14,19-trimethoxy-20-(methoxycarbonyl)-4,10,12,16-tetramethyl-21-oxo-2-azabicyclo[16.2.1]henicosa-2,4,10,18-tetraen-9-yl]oxy}methanimidic acid)

3D-SDF for NP0308238 ({[(1s,4e,6r,8s,9s,10e,12s,13r,14s,16r,20s)-3,6,13,20-tetrahydroxy-8,14,19-trimethoxy-20-(methoxycarbonyl)-4,10,12,16-tetramethyl-21-oxo-2-azabicyclo[16.2.1]henicosa-2,4,10,18-tetraen-9-yl]oxy}methanimidic acid)

PDB for NP0308238 ({[(1s,4e,6r,8s,9s,10e,12s,13r,14s,16r,20s)-3,6,13,20-tetrahydroxy-8,14,19-trimethoxy-20-(methoxycarbonyl)-4,10,12,16-tetramethyl-21-oxo-2-azabicyclo[16.2.1]henicosa-2,4,10,18-tetraen-9-yl]oxy}methanimidic acid)

3D PDB for NP0308238 ({[(1s,4e,6r,8s,9s,10e,12s,13r,14s,16r,20s)-3,6,13,20-tetrahydroxy-8,14,19-trimethoxy-20-(methoxycarbonyl)-4,10,12,16-tetramethyl-21-oxo-2-azabicyclo[16.2.1]henicosa-2,4,10,18-tetraen-9-yl]oxy}methanimidic acid)

SMILES for NP0308238 ({[(1s,4e,6r,8s,9s,10e,12s,13r,14s,16r,20s)-3,6,13,20-tetrahydroxy-8,14,19-trimethoxy-20-(methoxycarbonyl)-4,10,12,16-tetramethyl-21-oxo-2-azabicyclo[16.2.1]henicosa-2,4,10,18-tetraen-9-yl]oxy}methanimidic acid)

INCHI for NP0308238 ({[(1s,4e,6r,8s,9s,10e,12s,13r,14s,16r,20s)-3,6,13,20-tetrahydroxy-8,14,19-trimethoxy-20-(methoxycarbonyl)-4,10,12,16-tetramethyl-21-oxo-2-azabicyclo[16.2.1]henicosa-2,4,10,18-tetraen-9-yl]oxy}methanimidic acid)

Structure for NP0308238 ({[(1s,4e,6r,8s,9s,10e,12s,13r,14s,16r,20s)-3,6,13,20-tetrahydroxy-8,14,19-trimethoxy-20-(methoxycarbonyl)-4,10,12,16-tetramethyl-21-oxo-2-azabicyclo[16.2.1]henicosa-2,4,10,18-tetraen-9-yl]oxy}methanimidic acid)

3D Structure for NP0308238 ({[(1s,4e,6r,8s,9s,10e,12s,13r,14s,16r,20s)-3,6,13,20-tetrahydroxy-8,14,19-trimethoxy-20-(methoxycarbonyl)-4,10,12,16-tetramethyl-21-oxo-2-azabicyclo[16.2.1]henicosa-2,4,10,18-tetraen-9-yl]oxy}methanimidic acid)