NP-MRD: Showing NP-Card for 17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-27-hydroxy-6,8,18-trimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylic acid (NP0197476)

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Record Information

Version

2.0

Created at

2022-09-04 15:45:10 UTC

Updated at

2022-09-04 15:45:10 UTC

NP-MRD ID

NP0197476

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-27-hydroxy-6,8,18-trimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylic acid

Description

17-[(5-{[(3-Chloro-1H-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-27-hydroxy-6,8,18-trimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]Heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylic acid 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. 17-[(5-{[(3-Chloro-1H-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-27-hydroxy-6,8,18-trimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]Heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251511202D          

 58 64  0  0  0  0            999 V2000
    0.4775   -3.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867   -3.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -2.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508   -2.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867   -2.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192   -2.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487   -1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -0.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144   -1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431   -1.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647   -2.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7850   -1.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7683   -0.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2262   -3.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771   -3.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432   -4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567   -4.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811   -4.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -3.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897   -2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178   -1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185   -0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -1.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214   -2.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -2.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -3.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293   -1.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125   -3.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910   -3.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5942   -3.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326   -2.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6358   -2.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -3.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0038   -3.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0454   -2.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -1.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6102   -2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4134   -2.5668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6518   -1.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0871   -1.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550   -1.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7747   -0.8281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5968   -0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7852   -1.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0796   -2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0105   -2.9498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3718   -3.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365   -4.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5686   -3.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8743   -1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6775   -1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5063   -1.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -2.3060    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 22 31  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  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
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 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 45 49  2  0  0  0  0
 49 50  1  0  0  0  0
 41 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 37 53  1  0  0  0  0
 35 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 14 58  1  0  0  0  0
 34 58  1  0  0  0  0
M  END

     RDKit          3D

115121  0  0  0  0  0  0  0  0999 V2000
   -7.6051    4.0306   -1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6411    2.9396   -1.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4132    0.8531   -1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1782    0.0659   -0.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3207    0.9661    0.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0811    1.2004    1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    2.0749    2.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632    0.3296    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -0.3598   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -1.3870   -1.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830    0.4793    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    1.6633    1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -0.5438    1.5968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2393   -0.0191    2.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185   -0.7153    3.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639   -1.9347    1.5109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2302   -2.7918    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -2.5059    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389   -1.1782    0.4069 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5616   -0.6913   -0.5448 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3634    0.2654    0.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5011    0.0479    0.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7988   -0.1849   -2.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810   -0.3185   -1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441   -0.2115   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -0.2158    0.5146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4314   -2.7200    2.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893   -2.2700    3.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -2.6202    3.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7499    2.5140   -2.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5933    3.3810   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3819    2.0941    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    1.4290   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7908    0.2269   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -2.3392   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1847    1.0435    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -1.1356    4.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564    0.0274    4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251511202D          

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M  END
> <DATABASE_ID>
NP0197476

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CC23OC(=O)C(=C2O)C(=O)C2(CC)C(CC=CCC(C)=CC3(C)C=C1C(O)=O)C=CC1C2CCC(C)C1OC1CC(O)C(NC(=O)C2=C(Cl)C=CN2)C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C45H57ClN2O10/c1-7-26-21-45-39(51)34(42(55)58-45)38(50)44(8-2)27(12-10-9-11-23(3)20-43(45,6)22-29(26)41(53)54)14-15-28-30(44)16-13-24(4)37(28)57-33-19-32(49)35(25(5)56-33)48-40(52)36-31(46)17-18-47-36/h9-10,14-15,17-18,20,22,24-28,30,32-33,35,37,47,49,51H,7-8,11-13,16,19,21H2,1-6H3,(H,48,52)(H,53,54)

> <INCHI_KEY>
YKLXDAWPGVZXKC-UHFFFAOYSA-N

> <FORMULA>
C45H57ClN2O10

> <MOLECULAR_WEIGHT>
821.41

> <EXACT_MASS>
820.3701737

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
86.8344138570884

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-{[5-(3-chloro-1H-pyrrole-2-amido)-4-hydroxy-6-methyloxan-2-yl]oxy}-3,22-diethyl-27-hydroxy-6,8,18-trimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylic acid

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
7.329058728333331

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.263798944374905

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.550677559248502

> <JCHEM_PKA_STRONGEST_BASIC>
-1.613886348734002

> <JCHEM_POLAR_SURFACE_AREA>
184.48

> <JCHEM_REFRACTIVITY>
221.0233

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-{[5-(3-chloro-1H-pyrrole-2-amido)-4-hydroxy-6-methyloxan-2-yl]oxy}-3,22-diethyl-27-hydroxy-6,8,18-trimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       0.891  -7.171   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.402  -6.872   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.898  -5.414   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.575  -5.055   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.225  -3.566   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.322  -4.709   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.754  -4.196   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.996  -5.107   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.812  -2.674   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.251  -2.260   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.762  -0.799   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.360  -3.263   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.347  -2.081   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.201  -4.656   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.799  -3.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.768  -1.697   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.756  -6.131   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.731  -7.458   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.174  -7.847   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.706  -8.484   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.258  -7.812   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.910  -6.196   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.714  -4.348   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.953  -2.656   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.075  -1.601   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.394  -2.781   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.907  -4.245   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.395  -4.538   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.108  -5.993   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.615  -3.374   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.823  -7.287   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.810  -7.253   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.309  -6.901   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.754  -5.427   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.254  -5.076   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.308  -6.198   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      16.807  -5.846   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.252  -4.372   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.751  -4.020   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      19.197  -2.546   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      19.806  -5.143   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      21.305  -4.791   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      21.750  -3.317   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      20.696  -2.195   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      23.249  -2.965   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      23.846  -1.546   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      25.381  -1.675   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      25.732  -3.174   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      24.415  -3.972   0.000  0.00  0.00           C+0
HETATM   50 Cl   UNK     0      24.286  -5.506   0.000  0.00  0.00          Cl+0
HETATM   51  C   UNK     0      19.361  -6.617   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.415  -7.740   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      17.861  -6.969   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      14.699  -3.601   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.198  -3.250   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.644  -2.479   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.145  -2.830   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.700  -4.305   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10   24                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   17   58                                             
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   32                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23    5   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26    3   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   22                                                            
CONECT   32   17   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   58                                                  
CONECT   35   34   36   54                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   53                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   51                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   45   50                                                  
CONECT   50   49                                                            
CONECT   51   41   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   37                                                       
CONECT   54   35   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   14   34                                                  
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Value	Source
17-[(5-{[(3-chloro-1H-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-27-hydroxy-6,8,18-trimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0,.0,.0,]heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylate	Generator
17-[(5-{[(3-chloro-1H-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-27-hydroxy-6,8,18-trimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylate	Generator

Chemical Formula

C₄₅H₅₇ClN₂O₁₀

Average Mass

821.4100 Da

Monoisotopic Mass

820.37017 Da

IUPAC Name

17-{[5-(3-chloro-1H-pyrrole-2-amido)-4-hydroxy-6-methyloxan-2-yl]oxy}-3,22-diethyl-27-hydroxy-6,8,18-trimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1CC23OC(=O)C(=C2O)C(=O)C2(CC)C(CC=CCC(C)=CC3(C)C=C1C(O)=O)C=CC1C2CCC(C)C1OC1CC(O)C(NC(=O)C2=C(Cl)C=CN2)C(C)O1

InChI Identifier

InChI=1S/C45H57ClN2O10/c1-7-26-21-45-39(51)34(42(55)58-45)38(50)44(8-2)27(12-10-9-11-23(3)20-43(45,6)22-29(26)41(53)54)14-15-28-30(44)16-13-24(4)37(28)57-33-19-32(49)35(25(5)56-33)48-40(52)36-31(46)17-18-47-36/h9-10,14-15,17-18,20,22,24-28,30,32-33,35,37,47,49,51H,7-8,11-13,16,19,21H2,1-6H3,(H,48,52)(H,53,54)

InChI Key

YKLXDAWPGVZXKC-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 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
2-heteroaryl carboxamide
Pyrrole-2-carboxamide
Pyrrole-2-carboxylic acid or derivatives
Aryl chloride
Aryl halide
2-furanone
Dicarboxylic acid or derivatives
Oxane
Substituted pyrrole
Dihydrofuran
Heteroaromatic compound
Pyrrole
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous halide
Vinylogous acid
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid ester
Ketone
Lactone
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Acetal
Enol
Organic oxide
Carbonyl group
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organohalogen compound
Organochloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	5.12	ALOGPS
logP	7.33	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	0.55	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	184.48 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	221.02 m³·mol⁻¹	ChemAxon
Polarizability	86.83 Å³	ChemAxon
Number of Rings	7	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-27-hydroxy-6,8,18-trimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylic acid (NP0197476)

MOL for NP0197476 (17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-27-hydroxy-6,8,18-trimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylic acid)

3D MOL for NP0197476 (17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-27-hydroxy-6,8,18-trimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylic acid)

3D SDF for NP0197476 (17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-27-hydroxy-6,8,18-trimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylic acid)

3D-SDF for NP0197476 (17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-27-hydroxy-6,8,18-trimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylic acid)

PDB for NP0197476 (17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-27-hydroxy-6,8,18-trimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylic acid)

3D PDB for NP0197476 (17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-27-hydroxy-6,8,18-trimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylic acid)

SMILES for NP0197476 (17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-27-hydroxy-6,8,18-trimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylic acid)

INCHI for NP0197476 (17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-27-hydroxy-6,8,18-trimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylic acid)

Structure for NP0197476 (17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-27-hydroxy-6,8,18-trimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylic acid)

3D Structure for NP0197476 (17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-27-hydroxy-6,8,18-trimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,24(27)-pentaene-4-carboxylic acid)