NP-MRD: Showing NP-Card for 42-(6-amino-3-hydroxyhexan-2-yl)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,31,33-octamethyl-23-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one (NP0176790)

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Record Information

Version

2.0

Created at

2022-09-03 14:30:51 UTC

Updated at

2022-09-03 14:30:52 UTC

NP-MRD ID

NP0176790

Secondary Accession Numbers

None

Natural Product Identification

Common Name

42-(6-amino-3-hydroxyhexan-2-yl)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,31,33-octamethyl-23-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one

Description

42-(6-Amino-3-hydroxyhexan-2-yl)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,31,33-octamethyl-23-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-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 42-(6-amino-3-hydroxyhexan-2-yl)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,31,33-octamethyl-23-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032216302D          

 83 84  0  0  1  0            999 V2000
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M  END

     RDKit          3D

192193  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309032216302D          

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    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098    6.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  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
 16 15  1  4  0  0  0
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 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 22 20  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  4  0  0  0
 31 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  1  0  0  0
 31 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
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 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
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 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 72 81  1  0  0  0  0
 81 82  1  0  0  0  0
  2 82  1  0  0  0  0
 82 83  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0176790

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(O)CCCN)C1CC=CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)CC(O)C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)C=C(C)C(O)C(C)C=CC(O)C(C)C=CCCC(O)C(C)C(O)C(C)CCC=C(C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C61H109NO21/c1-32-15-10-11-19-47(70)38(7)55(75)33(2)16-12-17-35(4)60(80)81-51(37(6)46(69)20-14-24-62)21-13-18-41(64)26-42(65)28-48(71)39(8)56(76)40(9)49(72)29-43(66)27-44(67)30-50(73)52(25-36(5)54(74)34(3)22-23-45(32)68)82-61-59(79)58(78)57(77)53(31-63)83-61/h10,13,15,17-18,22-23,25,32-34,37-59,61,63-79H,11-12,14,16,19-21,24,26-31,62H2,1-9H3/t32?,33?,34?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53-,54?,55?,56?,57-,58+,59+,61-/m0/s1

> <INCHI_KEY>
FKPDQSQJNFFSAS-VDBABUHVSA-N

> <FORMULA>
C61H109NO21

> <MOLECULAR_WEIGHT>
1192.529

> <EXACT_MASS>
1191.749209534

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
192

> <JCHEM_AVERAGE_POLARIZABILITY>
135.50039298654332

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
42-(6-amino-3-hydroxyhexan-2-yl)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,31,33-octamethyl-23-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one

> <JCHEM_LOGP>
-1.1421667319999984

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.109235148235218

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200327755742975

> <JCHEM_PKA_STRONGEST_BASIC>
9.900448211662965

> <JCHEM_POLAR_SURFACE_AREA>
414.69000000000005

> <JCHEM_REFRACTIVITY>
316.6261999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
42-(6-amino-3-hydroxyhexan-2-yl)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,31,33-octamethyl-23-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.198  -2.149   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.336  17.710   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.668  17.710   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.667  18.480   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.001  20.790   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.668  22.330   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.336  20.790   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      14.670  16.170   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.472  12.929   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   80  N   UNK     0      10.669  -3.080   0.000  0.00  0.00           N+0
HETATM   81  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   82                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   44                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   33   43                                                  
CONECT   43   42                                                            
CONECT   44   31   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   81                                                  
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79                                                            
CONECT   81   72   82                                                       
CONECT   82   81    2   83                                                  
CONECT   83   82                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  168    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₁H₁₀₉NO₂₁

Average Mass

1192.5290 Da

Monoisotopic Mass

1191.74921 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C(O)CCCN)C1CC=CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)CC(O)C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)C=C(C)C(O)C(C)C=CC(O)C(C)C=CCCC(O)C(C)C(O)C(C)CCC=C(C)C(=O)O1

InChI Identifier

InChI=1S/C61H109NO21/c1-32-15-10-11-19-47(70)38(7)55(75)33(2)16-12-17-35(4)60(80)81-51(37(6)46(69)20-14-24-62)21-13-18-41(64)26-42(65)28-48(71)39(8)56(76)40(9)49(72)29-43(66)27-44(67)30-50(73)52(25-36(5)54(74)34(3)22-23-45(32)68)82-61-59(79)58(78)57(77)53(31-63)83-61/h10,13,15,17-18,22-23,25,32-34,37-59,61,63-79H,11-12,14,16,19-21,24,26-31,62H2,1-9H3/t32?,33?,34?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53-,54?,55?,56?,57-,58+,59+,61-/m0/s1

InChI Key

FKPDQSQJNFFSAS-VDBABUHVSA-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
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Amino acid or derivatives
Secondary alcohol
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Amine
Primary aliphatic amine
Organopnictogen compound
Primary alcohol
Organic oxygen compound
Organic nitrogen compound
Primary amine
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-1.1	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

2341237

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3084125

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 42-(6-amino-3-hydroxyhexan-2-yl)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,31,33-octamethyl-23-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one (NP0176790)

MOL for NP0176790 (42-(6-amino-3-hydroxyhexan-2-yl)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,31,33-octamethyl-23-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one)

3D MOL for NP0176790 (42-(6-amino-3-hydroxyhexan-2-yl)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,31,33-octamethyl-23-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one)

3D SDF for NP0176790 (42-(6-amino-3-hydroxyhexan-2-yl)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,31,33-octamethyl-23-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one)

3D-SDF for NP0176790 (42-(6-amino-3-hydroxyhexan-2-yl)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,31,33-octamethyl-23-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one)

PDB for NP0176790 (42-(6-amino-3-hydroxyhexan-2-yl)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,31,33-octamethyl-23-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one)

3D PDB for NP0176790 (42-(6-amino-3-hydroxyhexan-2-yl)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,31,33-octamethyl-23-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one)

SMILES for NP0176790 (42-(6-amino-3-hydroxyhexan-2-yl)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,31,33-octamethyl-23-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one)

INCHI for NP0176790 (42-(6-amino-3-hydroxyhexan-2-yl)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,31,33-octamethyl-23-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one)

Structure for NP0176790 (42-(6-amino-3-hydroxyhexan-2-yl)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,31,33-octamethyl-23-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one)

3D Structure for NP0176790 (42-(6-amino-3-hydroxyhexan-2-yl)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,31,33-octamethyl-23-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one)