NP-MRD: Showing NP-Card for n-[(3r,4s)-3-(acetyloxy)-1-[(2r)-2-[4-({[(2s,3s)-7,7-dichloro-1-[(1s)-2-hydroxy-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid (NP0218370)

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Record Information

Version

2.0

Created at

2022-09-05 19:01:26 UTC

Updated at

2022-09-05 19:01:26 UTC

NP-MRD ID

NP0218370

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(3r,4s)-3-(acetyloxy)-1-[(2r)-2-[4-({[(2s,3s)-7,7-dichloro-1-[(1s)-2-hydroxy-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid

Description

Lyngbyabellin F belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on Lyngbyabellin F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052221012D          

 58 59  0  0  1  0            999 V2000
    8.7365  -10.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3310   -9.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1237  -10.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7181   -9.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5200   -8.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5108   -9.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1052   -9.1121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9071   -8.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1144   -8.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2973   -8.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163   -7.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8979   -9.3410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4923   -8.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2850   -8.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4831   -9.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8795   -8.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6721   -8.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2666   -8.0825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0684   -7.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0592   -8.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7102   -7.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3933   -8.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1691   -7.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3138   -7.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8001   -8.5177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5759   -8.2369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7206   -7.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0896   -6.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2343   -6.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6032   -5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1346   -4.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0718   -6.1807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.9722   -5.0183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.2069   -8.7684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0622   -9.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9827   -8.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1274   -7.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6137   -9.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3895   -8.7382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0205   -9.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8213   -9.0715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2573   -9.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0802   -9.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5427   -9.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4405  -10.5731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2634  -10.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7259  -10.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9615  -10.0925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.5342   -7.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3464   -8.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7220   -7.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6789   -7.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1645   -9.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3400   -9.0870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0960  -10.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5016  -10.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6997  -11.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7089  -10.4850    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  1  0  0  0  0
  4  5  1  4  0  0  0
  4  6  2  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  1  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
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 26 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
 36 38  1  0  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 47  2  0  0  0  0
 47 48  1  0  0  0  0
 40 48  1  0  0  0  0
 39 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 22 53  2  0  0  0  0
 53 54  1  0  0  0  0
 20 54  1  0  0  0  0
 12 55  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
M  END

     RDKit          3D

113114  0  0  0  0  0  0  0  0999 V2000
   12.2892    3.0747    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4737    1.8673   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0200    2.0320    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2870    0.8102   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3270    0.5060   -1.7811 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6421    0.0596    0.4043 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9610   -1.0985   -0.0839 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4445   -2.3911    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9127   -2.6322    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2750   -3.9471    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694   -2.6328   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4614   -1.0290    0.1738 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8400    0.1765   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880    0.2037   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    0.6371    0.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955   -0.2129   -1.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -0.1351   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834   -0.6433   -1.7975 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4236   -1.9674   -2.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665   -0.4087   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0273    0.3980   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1663    3.2775    1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7894   -0.0800    3.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0275   -0.0560    0.3784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0410   -1.5531    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4091   -2.2708   -0.8312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3461   -3.5662   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7508   -4.4113   -1.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1658   -3.9299   -3.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6742   -5.7910   -1.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0302   -6.6548   -2.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8889   -4.1294    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5778   -2.7463    1.3397 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2190    0.6388   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1733    2.1404   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2189    0.2663   -1.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -0.2270   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5562    1.7641   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1977    0.5112   -2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0617   -1.2342   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8099   -3.2112    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4777   -1.8489    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3153   -3.9387    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1028   -4.8061    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1164    0.1477    4.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591   -0.5376    2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5813   -0.7932    3.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0218370

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(O)=N[C@@H](CC(C)C)[C@@H](CC(=O)OC[C@@H](O)C1=NC(=CS1)C(=O)O[C@@H](CCCC(C)(Cl)Cl)[C@H](C)C(=O)O[C@H](C1=NC(=CS1)C(=O)OC)C(C)(C)O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H55Cl2N3O13S2/c1-10-12-29(46)41-23(15-20(2)3)28(54-22(5)44)16-30(47)53-17-26(45)32-42-25(19-57-32)36(50)55-27(13-11-14-38(8,39)40)21(4)34(48)56-31(37(6,7)51)33-43-24(18-58-33)35(49)52-9/h18-21,23,26-28,31,45,51H,10-17H2,1-9H3,(H,41,46)/t21-,23-,26+,27-,28+,31+/m0/s1

> <INCHI_KEY>
UJOHOMHVFQPIEM-HPZYSZHWSA-N

> <FORMULA>
C38H55Cl2N3O13S2

> <MOLECULAR_WEIGHT>
896.89

> <EXACT_MASS>
895.2553366

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
91.01095359031353

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3R,4S)-3-(acetyloxy)-1-[(2R)-2-[4-({[(2S,3S)-7,7-dichloro-1-[(1S)-2-hydroxy-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid

> <JCHEM_LOGP>
6.370927540333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.17957820283825

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.703123266315585

> <JCHEM_PKA_STRONGEST_BASIC>
2.8138563767367586

> <JCHEM_POLAR_SURFACE_AREA>
230.32999999999993

> <JCHEM_REFRACTIVITY>
214.04490000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R,4S)-3-(acetyloxy)-1-[(2R)-2-[4-({[(2S,3S)-7,7-dichloro-1-[(1S)-2-hydroxy-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      16.308 -19.358   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.418 -18.291   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.897 -18.718   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.007 -17.650   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      19.637 -16.155   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      21.487 -18.077   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      22.596 -17.009   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.227 -15.514   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.747 -15.087   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.222 -15.299   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.377 -13.592   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.076 -17.436   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.186 -16.369   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.665 -16.796   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      27.035 -18.291   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      27.775 -15.728   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      29.255 -16.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.364 -15.087   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      29.994 -13.592   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      31.844 -15.514   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      33.059 -14.568   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      34.334 -15.432   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.782 -14.908   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      36.052 -13.392   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      36.960 -15.900   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      38.408 -15.376   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.678 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.500 -12.868   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.771 -11.351   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.593 -10.359   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      37.585  -9.181   0.000  0.00  0.00           C+0
HETATM   32 Cl   UNK     0      35.601 -11.537   0.000  0.00  0.00          Cl+0
HETATM   33 Cl   UNK     0      35.415  -9.367   0.000  0.00  0.00          Cl+0
HETATM   34  C   UNK     0      39.586 -16.368   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      39.316 -17.884   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      41.034 -15.843   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      41.304 -14.327   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      42.212 -16.835   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      43.660 -16.311   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      44.838 -17.303   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      46.333 -16.933   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      47.147 -18.241   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      48.683 -18.351   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      49.546 -17.076   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      49.356 -19.736   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      50.892 -19.847   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      46.155 -19.419   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0      44.728 -18.839   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      43.930 -14.795   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      45.447 -15.065   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      42.414 -14.525   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      44.201 -13.279   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      33.907 -16.911   0.000  0.00  0.00           C+0
HETATM   54  S   UNK     0      32.368 -16.962   0.000  0.00  0.00           S+0
HETATM   55  O   UNK     0      24.446 -18.931   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      23.336 -19.999   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      23.706 -21.494   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      21.857 -19.572   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   55                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   54                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   53                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   26   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   49                                                  
CONECT   40   39   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   42   48                                                       
CONECT   48   47   40                                                       
CONECT   49   39   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49                                                            
CONECT   53   22   54                                                       
CONECT   54   53   20                                                       
CONECT   55   12   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₅Cl₂N₃O₁₃S₂

Average Mass

896.8900 Da

Monoisotopic Mass

895.25534 Da

IUPAC Name

N-[(3R,4S)-3-(acetyloxy)-1-[(2R)-2-[4-({[(2S,3S)-7,7-dichloro-1-[(1S)-2-hydroxy-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCC(O)=N[C@@H](CC(C)C)[C@@H](CC(=O)OC[C@@H](O)C1=NC(=CS1)C(=O)O[C@@H](CCCC(C)(Cl)Cl)[C@H](C)C(=O)O[C@H](C1=NC(=CS1)C(=O)OC)C(C)(C)O)OC(C)=O

InChI Identifier

InChI=1S/C38H55Cl2N3O13S2/c1-10-12-29(46)41-23(15-20(2)3)28(54-22(5)44)16-30(47)53-17-26(45)32-42-25(19-57-32)36(50)55-27(13-11-14-38(8,39)40)21(4)34(48)56-31(37(6,7)51)33-43-24(18-58-33)35(49)52-9/h18-21,23,26-28,31,45,51H,10-17H2,1-9H3,(H,41,46)/t21-,23-,26+,27-,28+,31+/m0/s1

InChI Key

UJOHOMHVFQPIEM-HPZYSZHWSA-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 pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Gamma amino acid or derivatives
Thiazolecarboxylic acid or derivatives
2,4-disubstituted 1,3-thiazole
Fatty acid ester
Fatty amide
N-acyl-amine
Fatty acyl
Azole
Heteroaromatic compound
Methyl ester
Tertiary alcohol
Thiazole
Carboxamide group
Carboxylic acid ester
Secondary alcohol
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Aromatic alcohol
Organochloride
Organohalogen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Alkyl chloride
Alkyl halide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	6.37	ChemAxon
pKa (Strongest Acidic)	5.7	ChemAxon
pKa (Strongest Basic)	2.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	230.33 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	214.04 m³·mol⁻¹	ChemAxon
Polarizability	91.01 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

C00034582

Chemspider ID

9724483

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11549705

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(3r,4s)-3-(acetyloxy)-1-[(2r)-2-[4-({[(2s,3s)-7,7-dichloro-1-[(1s)-2-hydroxy-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid (NP0218370)

MOL for NP0218370 (n-[(3r,4s)-3-(acetyloxy)-1-[(2r)-2-[4-({[(2s,3s)-7,7-dichloro-1-[(1s)-2-hydroxy-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid)

3D MOL for NP0218370 (n-[(3r,4s)-3-(acetyloxy)-1-[(2r)-2-[4-({[(2s,3s)-7,7-dichloro-1-[(1s)-2-hydroxy-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid)

3D SDF for NP0218370 (n-[(3r,4s)-3-(acetyloxy)-1-[(2r)-2-[4-({[(2s,3s)-7,7-dichloro-1-[(1s)-2-hydroxy-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid)

3D-SDF for NP0218370 (n-[(3r,4s)-3-(acetyloxy)-1-[(2r)-2-[4-({[(2s,3s)-7,7-dichloro-1-[(1s)-2-hydroxy-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid)

PDB for NP0218370 (n-[(3r,4s)-3-(acetyloxy)-1-[(2r)-2-[4-({[(2s,3s)-7,7-dichloro-1-[(1s)-2-hydroxy-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid)

3D PDB for NP0218370 (n-[(3r,4s)-3-(acetyloxy)-1-[(2r)-2-[4-({[(2s,3s)-7,7-dichloro-1-[(1s)-2-hydroxy-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid)

SMILES for NP0218370 (n-[(3r,4s)-3-(acetyloxy)-1-[(2r)-2-[4-({[(2s,3s)-7,7-dichloro-1-[(1s)-2-hydroxy-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid)

INCHI for NP0218370 (n-[(3r,4s)-3-(acetyloxy)-1-[(2r)-2-[4-({[(2s,3s)-7,7-dichloro-1-[(1s)-2-hydroxy-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid)

Structure for NP0218370 (n-[(3r,4s)-3-(acetyloxy)-1-[(2r)-2-[4-({[(2s,3s)-7,7-dichloro-1-[(1s)-2-hydroxy-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid)

3D Structure for NP0218370 (n-[(3r,4s)-3-(acetyloxy)-1-[(2r)-2-[4-({[(2s,3s)-7,7-dichloro-1-[(1s)-2-hydroxy-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl]oxy}carbonyl)-1,3-thiazol-2-yl]-2-hydroxyethoxy]-6-methyl-1-oxoheptan-4-yl]butanimidic acid)