NP-MRD: Showing NP-Card for (1-{13-hydroxy-24-[(2-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl}-7-[2-(sulfoamino)-3-(sulfooxy)propoxy]heptyl)oxysulfonic acid (NP0221547)

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Record Information

Version

2.0

Created at

2022-09-05 23:09:36 UTC

Updated at

2022-09-05 23:09:36 UTC

NP-MRD ID

NP0221547

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1-{13-hydroxy-24-[(2-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl}-7-[2-(sulfoamino)-3-(sulfooxy)propoxy]heptyl)oxysulfonic acid

Description

[(1-{13-Hydroxy-24-[(2-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1¹,²²]Heptacosa-12,14-dien-8-yl}-7-[2-(sulfoamino)-3-(sulfooxy)propoxy]heptyl)oxy]sulfonic acid belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. Based on a literature review very few articles have been published on [(1-{13-hydroxy-24-[(2-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1¹,²²]Heptacosa-12,14-dien-8-yl}-7-[2-(sulfoamino)-3-(sulfooxy)propoxy]heptyl)oxy]sulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062201092D          

 62 64  0  0  0  0            999 V2000
   -5.3980    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4838   -0.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8161   -1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9019   -1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626   -0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949   -1.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9768    0.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233    0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939    0.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390    0.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989    1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287    2.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258    3.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213    3.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    4.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701    3.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506    2.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    3.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    2.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    3.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085    2.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229    3.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374    2.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    3.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664    2.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3808    3.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    2.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8098    3.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5242    2.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2387    3.2739    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    3.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6512    2.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    3.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    2.0364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3808    1.6239    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9683    2.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933    0.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664    1.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    4.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    4.5114    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    3.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    5.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    4.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    2.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670    1.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    2.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    0.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067   -0.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -1.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -2.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -1.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766    0.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313    1.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987    1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 20 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
 19 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 50 49  1  4  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 53 51  1  4  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 10 60  1  0  0  0  0
 60 61  1  0  0  0  0
 12 61  1  0  0  0  0
 12 62  1  0  0  0  0
  8 62  1  0  0  0  0
M  END

     RDKit          3D

128130  0  0  0  0  0  0  0  0999 V2000
  -10.6895   -1.4506    3.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0473   -2.8121    3.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3324   -3.1280    1.9149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6878   -4.4761    1.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3953   -2.0285    1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2749   -1.0324    2.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5785   -1.9875    0.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6882   -0.8992    0.2853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2003   -0.1605   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7784   -0.7693   -2.2279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1140   -1.9814   -1.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9457   -1.5017   -1.3239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8151   -2.4771   -1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -1.9283   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -1.0595   -1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946   -1.0428   -1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187   -1.2775   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282   -0.7219    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -0.1692    1.6437 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7695   -0.5406    2.1795 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8797    0.0612    1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    1.5385    1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    2.2277    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3936    2.1937    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6015    1.1698    1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2565    1.9430    0.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3687    1.5186   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1228    0.2754   -0.8933 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9989    0.0625   -2.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7339   -1.0445   -2.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6363   -1.3121   -4.4333 S   0  0  0  0  0  6  0  0  0  0  0  0
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   11.7581   -2.1879   -4.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7472    0.1344   -5.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6168   -0.8884   -0.2443 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8586   -1.8715    0.4318 S   0  0  0  0  0  6  0  0  0  0  0  0
   12.1220   -1.7026   -0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4512   -3.3242    0.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2092   -1.3564    1.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -1.9490    2.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023   -2.6827    3.5800 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.3248   -1.7473    4.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220   -3.3000    3.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -3.9343    3.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    1.1707    1.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3559    2.6511    2.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8593    1.4223   -3.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6155   -0.0252   -2.8713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6063   -0.3211   -1.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2495   -1.3415    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7235   -1.0306    2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1743   -0.6984    3.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7330   -1.5176    3.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8131   -0.2291    3.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227   -0.2432    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
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 45110  1  0
M  END


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M  END
> <DATABASE_ID>
NP0221547

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1CC2OC3(C1)CCCCCCC(OC(=O)CN=C(O)C=CCCCCCC2O3)C(CCCCCCOCC(COS(O)(=O)=O)NS(O)(=O)=O)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H66N2O19S3/c1-3-28(2)37(43)55-30-23-34-32-18-12-5-4-6-14-20-35(41)39-25-36(42)56-31(17-11-7-9-15-21-38(24-30,57-32)58-34)33(59-62(50,51)52)19-13-8-10-16-22-53-26-29(40-60(44,45)46)27-54-61(47,48)49/h14,20,28-34,40H,3-13,15-19,21-27H2,1-2H3,(H,39,41)(H,44,45,46)(H,47,48,49)(H,50,51,52)

> <INCHI_KEY>
LNBQDKGIEDBTDS-UHFFFAOYSA-N

> <FORMULA>
C38H66N2O19S3

> <MOLECULAR_WEIGHT>
951.12

> <EXACT_MASS>
950.342191435

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
98.43947865126384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1-{13-hydroxy-24-[(2-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1^{1,22}]heptacosa-12,14-dien-8-yl}-7-[2-(sulfoamino)-3-(sulfooxy)propoxy]heptyl)oxy]sulfonic acid

> <JCHEM_LOGP>
1.6817292386508695

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.6004604320833922

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.208279862002521

> <JCHEM_PKA_STRONGEST_BASIC>
2.231961520676045

> <JCHEM_POLAR_SURFACE_AREA>
306.48

> <JCHEM_REFRACTIVITY>
220.49340000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1-{13-hydroxy-24-[(2-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1^{1,22}]heptacosa-12,14-dien-8-yl}-7-[2-(sulfoamino)-3-(sulfooxy)propoxy]heptyl)oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.076   0.493   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.236  -1.039   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.990  -1.943   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.150  -3.475   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.583  -1.316   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.337  -2.221   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -7.423   0.215   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.017   0.842   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.667  -0.052   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.162   0.627   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.806   1.783   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.291   3.086   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.160   4.693   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.035   5.821   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.653   7.333   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.398   8.246   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.067   7.701   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.504   6.214   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.774   5.341   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.108   6.111   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.442   5.341   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.775   6.111   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.109   5.341   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.443   6.111   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.776   5.341   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.110   6.111   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.444   5.341   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.778   6.111   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.111   5.341   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.445   6.111   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.779   5.341   0.000  0.00  0.00           O+0
HETATM   32  S   UNK     0      19.112   6.111   0.000  0.00  0.00           S+0
HETATM   33  O   UNK     0      20.446   6.881   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      19.882   4.778   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      18.342   7.445   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      15.111   3.801   0.000  0.00  0.00           N+0
HETATM   37  S   UNK     0      13.778   3.031   0.000  0.00  0.00           S+0
HETATM   38  O   UNK     0      13.008   4.365   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.548   1.698   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.444   2.261   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.108   7.651   0.000  0.00  0.00           O+0
HETATM   42  S   UNK     0       4.442   8.421   0.000  0.00  0.00           S+0
HETATM   43  O   UNK     0       5.212   7.088   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.672   9.755   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.775   9.191   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.895   3.801   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.298   3.175   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.493   4.146   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.626   1.671   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       5.025   1.010   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       5.256  -0.520   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.732  -0.958   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.227  -1.677   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.969  -3.208   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.698  -4.110   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.258  -3.483   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.719  -2.001   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.279  -0.803   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.890   0.630   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.976   1.752   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -2.672   3.212   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -5.784   2.416   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   62                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   60                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   61   62                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   46                                                  
CONECT   20   19   21   41                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   29   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41   20   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
CONECT   46   19   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   10   61                                                  
CONECT   61   60   12                                                       
CONECT   62   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

View in JSmol

Synonyms

Value	Source
[(1-{13-hydroxy-24-[(2-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1,]heptacosa-12,14-dien-8-yl}-7-[2-(sulfoamino)-3-(sulfooxy)propoxy]heptyl)oxy]sulfonate	Generator
[(1-{13-hydroxy-24-[(2-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1,]heptacosa-12,14-dien-8-yl}-7-[2-(sulphoamino)-3-(sulphooxy)propoxy]heptyl)oxy]sulphonate	Generator
[(1-{13-hydroxy-24-[(2-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1,]heptacosa-12,14-dien-8-yl}-7-[2-(sulphoamino)-3-(sulphooxy)propoxy]heptyl)oxy]sulphonic acid	Generator

Chemical Formula

C₃₈H₆₆N₂O₁₉S₃

Average Mass

951.1200 Da

Monoisotopic Mass

950.34219 Da

IUPAC Name

[(1-{13-hydroxy-24-[(2-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1^{1,22}]heptacosa-12,14-dien-8-yl}-7-[2-(sulfoamino)-3-(sulfooxy)propoxy]heptyl)oxy]sulfonic acid

Traditional Name

(1-{13-hydroxy-24-[(2-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1^{1,22}]heptacosa-12,14-dien-8-yl}-7-[2-(sulfoamino)-3-(sulfooxy)propoxy]heptyl)oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1CC2OC3(C1)CCCCCCC(OC(=O)CN=C(O)C=CCCCCCC2O3)C(CCCCCCOCC(COS(O)(=O)=O)NS(O)(=O)=O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C38H66N2O19S3/c1-3-28(2)37(43)55-30-23-34-32-18-12-5-4-6-14-20-35(41)39-25-36(42)56-31(17-11-7-9-15-21-38(24-30,57-32)58-34)33(59-62(50,51)52)19-13-8-10-16-22-53-26-29(40-60(44,45)46)27-54-61(47,48)49/h14,20,28-34,40H,3-13,15-19,21-27H2,1-2H3,(H,39,41)(H,44,45,46)(H,47,48,49)(H,50,51,52)

InChI Key

LNBQDKGIEDBTDS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolide lactams

Sub Class

Not Available

Direct Parent

Macrolide lactams

Alternative Parents

Substituents

Macrolide lactam
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
Ketal
Oxepane
Fatty acid ester
Sulfuric acid monoamide
Oxane
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Organic sulfuric acid or derivatives
Meta-dioxolane
Carboxamide group
Lactone
Lactam
Carboxylic acid ester
Secondary carboxylic acid amide
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Ether
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Organooxygen compound
Organonitrogen compound
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	1.68	ChemAxon
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	2.23	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	306.48 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	220.49 m³·mol⁻¹	ChemAxon
Polarizability	98.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163067824

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1-{13-hydroxy-24-[(2-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl}-7-[2-(sulfoamino)-3-(sulfooxy)propoxy]heptyl)oxysulfonic acid (NP0221547)

MOL for NP0221547 ((1-{13-hydroxy-24-[(2-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl}-7-[2-(sulfoamino)-3-(sulfooxy)propoxy]heptyl)oxysulfonic acid)

3D MOL for NP0221547 ((1-{13-hydroxy-24-[(2-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl}-7-[2-(sulfoamino)-3-(sulfooxy)propoxy]heptyl)oxysulfonic acid)

3D SDF for NP0221547 ((1-{13-hydroxy-24-[(2-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl}-7-[2-(sulfoamino)-3-(sulfooxy)propoxy]heptyl)oxysulfonic acid)

3D-SDF for NP0221547 ((1-{13-hydroxy-24-[(2-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl}-7-[2-(sulfoamino)-3-(sulfooxy)propoxy]heptyl)oxysulfonic acid)

PDB for NP0221547 ((1-{13-hydroxy-24-[(2-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl}-7-[2-(sulfoamino)-3-(sulfooxy)propoxy]heptyl)oxysulfonic acid)

3D PDB for NP0221547 ((1-{13-hydroxy-24-[(2-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl}-7-[2-(sulfoamino)-3-(sulfooxy)propoxy]heptyl)oxysulfonic acid)

SMILES for NP0221547 ((1-{13-hydroxy-24-[(2-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl}-7-[2-(sulfoamino)-3-(sulfooxy)propoxy]heptyl)oxysulfonic acid)

INCHI for NP0221547 ((1-{13-hydroxy-24-[(2-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl}-7-[2-(sulfoamino)-3-(sulfooxy)propoxy]heptyl)oxysulfonic acid)

Structure for NP0221547 ((1-{13-hydroxy-24-[(2-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl}-7-[2-(sulfoamino)-3-(sulfooxy)propoxy]heptyl)oxysulfonic acid)

3D Structure for NP0221547 ((1-{13-hydroxy-24-[(2-methylbutanoyl)oxy]-10-oxo-9,26,27-trioxa-12-azatricyclo[19.4.1.1?,??]heptacosa-12,14-dien-8-yl}-7-[2-(sulfoamino)-3-(sulfooxy)propoxy]heptyl)oxysulfonic acid)