NP-MRD: Showing NP-Card for (3z,5z,7z,9z,11z,13s,14r,16r,18r,22s,24r,26r,27z,29s,30s)-14,16,18,20,22,24,26-heptahydroxy-30-isopropyl-13,29-dimethyl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one (NP0195758)

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Record Information

Version

2.0

Created at

2022-09-04 13:40:54 UTC

Updated at

2022-09-04 13:40:54 UTC

NP-MRD ID

NP0195758

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3z,5z,7z,9z,11z,13s,14r,16r,18r,22s,24r,26r,27z,29s,30s)-14,16,18,20,22,24,26-heptahydroxy-30-isopropyl-13,29-dimethyl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one

Description

Roxaticin 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. (3z,5z,7z,9z,11z,13s,14r,16r,18r,22s,24r,26r,27z,29s,30s)-14,16,18,20,22,24,26-heptahydroxy-30-isopropyl-13,29-dimethyl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one is found in Streptomyces ruber. (3z,5z,7z,9z,11z,13s,14r,16r,18r,22s,24r,26r,27z,29s,30s)-14,16,18,20,22,24,26-heptahydroxy-30-isopropyl-13,29-dimethyl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one was first documented in 2003 (PMID: 12952470). Based on a literature review a small amount of articles have been published on Roxaticin (PMID: 24514754) (PMID: 20961111).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042215412D          

 43 43  0  0  1  0            999 V2000
    3.2102    5.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309042215412D          

 43 43  0  0  1  0            999 V2000
    3.2102    5.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    5.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    5.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    4.3588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7452    4.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5298    4.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653    4.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    3.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8573    3.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6778    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8494    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8494    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6778   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423   -1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8573   -2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -2.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5298   -3.1926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8653   -3.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   -3.4476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9167   -4.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247   -3.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -3.4476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9327   -4.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -3.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -2.7801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1202   -3.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   -1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -1.9731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8205   -0.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    1.6320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6131    1.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    3.0531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3789    3.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    3.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    4.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    4.2726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9327    5.0795    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
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0195758

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1OC(=O)\C=C/C=C\C=C/C=C\C=C/[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)CC(O)C[C@H](O)C[C@@H](O)C[C@@H](O)\C=C/[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O9/c1-23(2)34-25(4)15-16-26(35)17-27(36)18-28(37)19-29(38)20-30(39)21-31(40)22-32(41)24(3)13-11-9-7-5-6-8-10-12-14-33(42)43-34/h5-16,23-32,34-41H,17-22H2,1-4H3/b6-5-,9-7-,10-8-,13-11-,14-12-,16-15-/t24-,25-,26-,27-,28+,29?,30+,31+,32+,34-/m0/s1

> <INCHI_KEY>
TWLSSYLEUORHPQ-SIIPVOHTSA-N

> <FORMULA>
C34H54O9

> <MOLECULAR_WEIGHT>
606.797

> <EXACT_MASS>
606.376783319

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
67.9583605289862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,5Z,7Z,9Z,11Z,13S,14R,16R,18R,22S,24R,26R,27Z,29S,30S)-14,16,18,20,22,24,26-heptahydroxy-13,29-dimethyl-30-(propan-2-yl)-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one

> <JCHEM_LOGP>
1.7314461040000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.547389606884217

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.14985259851963

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7576731213576045

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
175.63790000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5Z,7Z,9Z,11Z,13S,14R,16R,18R,22S,24R,26R,27Z,29S,30S)-14,16,18,20,22,24,26-heptahydroxy-30-isopropyl-13,29-dimethyl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       5.992  10.446   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.326   9.676   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.660  10.446   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.326   8.136   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.858   7.975   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.322   7.500   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.949   8.906   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.656   6.730   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.800   5.699   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.706   4.453   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.332   3.046   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.652   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.652   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.332  -1.506   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.706  -2.913   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.800  -4.159   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.656  -5.190   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.322  -5.960   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.949  -7.366   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.858  -6.435   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.178  -7.942   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.326  -6.596   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.794  -6.435   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.474  -7.942   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.330  -5.960   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.996  -5.190   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.091  -6.435   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.852  -4.159   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.947  -2.913   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.387  -3.683   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.320  -1.506   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.532  -0.161   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.320   3.046   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.144   3.522   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.947   4.453   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.852   5.699   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.707   6.730   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.996   6.730   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.330   7.500   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.794   7.975   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.474   9.482   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    4   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₄O₉

Average Mass

606.7970 Da

Monoisotopic Mass

606.37678 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1OC(=O)\C=C/C=C\C=C/C=C\C=C/[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)CC(O)C[C@H](O)C[C@@H](O)C[C@@H](O)\C=C/[C@@H]1C

InChI Identifier

InChI=1S/C34H54O9/c1-23(2)34-25(4)15-16-26(35)17-27(36)18-28(37)19-29(38)20-30(39)21-31(40)22-32(41)24(3)13-11-9-7-5-6-8-10-12-14-33(42)43-34/h5-16,23-32,34-41H,17-22H2,1-4H3/b6-5-,9-7-,10-8-,13-11-,14-12-,16-15-/t24-,25-,26-,27-,28+,29?,30+,31+,32+,34-/m0/s1

InChI Key

TWLSSYLEUORHPQ-SIIPVOHTSA-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

Species Name	Source	Reference
Streptomyces ruber	LOTUS Database	35616633

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
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Alcohol
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.73	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

101090846

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dechert-Schmitt AM, Schmitt DC, Gao X, Itoh T, Krische MJ: Polyketide construction via hydrohydroxyalkylation and related alcohol C-H functionalizations: reinventing the chemistry of carbonyl addition. Nat Prod Rep. 2014 Apr;31(4):504-13. doi: 10.1039/c3np70076c. Epub 2014 Feb 11. [PubMed:24514754 ]
Han SB, Hassan A, Kim IS, Krische MJ: Total synthesis of (+)-roxaticin via C-C bond forming transfer hydrogenation: a departure from stoichiometric chiral reagents, auxiliaries, and premetalated nucleophiles in polyketide construction. J Am Chem Soc. 2010 Nov 10;132(44):15559-61. doi: 10.1021/ja1082798. [PubMed:20961111 ]
Evans DA, Connell BT: Synthesis of the antifungal macrolide antibiotic (+)-roxaticin. J Am Chem Soc. 2003 Sep 10;125(36):10899-905. doi: 10.1021/ja027638q. [PubMed:12952470 ]
LOTUS database [Link]

Showing NP-Card for (3z,5z,7z,9z,11z,13s,14r,16r,18r,22s,24r,26r,27z,29s,30s)-14,16,18,20,22,24,26-heptahydroxy-30-isopropyl-13,29-dimethyl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one (NP0195758)

MOL for NP0195758 ((3z,5z,7z,9z,11z,13s,14r,16r,18r,22s,24r,26r,27z,29s,30s)-14,16,18,20,22,24,26-heptahydroxy-30-isopropyl-13,29-dimethyl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one)

3D MOL for NP0195758 ((3z,5z,7z,9z,11z,13s,14r,16r,18r,22s,24r,26r,27z,29s,30s)-14,16,18,20,22,24,26-heptahydroxy-30-isopropyl-13,29-dimethyl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one)

3D SDF for NP0195758 ((3z,5z,7z,9z,11z,13s,14r,16r,18r,22s,24r,26r,27z,29s,30s)-14,16,18,20,22,24,26-heptahydroxy-30-isopropyl-13,29-dimethyl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one)

3D-SDF for NP0195758 ((3z,5z,7z,9z,11z,13s,14r,16r,18r,22s,24r,26r,27z,29s,30s)-14,16,18,20,22,24,26-heptahydroxy-30-isopropyl-13,29-dimethyl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one)

PDB for NP0195758 ((3z,5z,7z,9z,11z,13s,14r,16r,18r,22s,24r,26r,27z,29s,30s)-14,16,18,20,22,24,26-heptahydroxy-30-isopropyl-13,29-dimethyl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one)

3D PDB for NP0195758 ((3z,5z,7z,9z,11z,13s,14r,16r,18r,22s,24r,26r,27z,29s,30s)-14,16,18,20,22,24,26-heptahydroxy-30-isopropyl-13,29-dimethyl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one)

SMILES for NP0195758 ((3z,5z,7z,9z,11z,13s,14r,16r,18r,22s,24r,26r,27z,29s,30s)-14,16,18,20,22,24,26-heptahydroxy-30-isopropyl-13,29-dimethyl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one)

INCHI for NP0195758 ((3z,5z,7z,9z,11z,13s,14r,16r,18r,22s,24r,26r,27z,29s,30s)-14,16,18,20,22,24,26-heptahydroxy-30-isopropyl-13,29-dimethyl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one)

Structure for NP0195758 ((3z,5z,7z,9z,11z,13s,14r,16r,18r,22s,24r,26r,27z,29s,30s)-14,16,18,20,22,24,26-heptahydroxy-30-isopropyl-13,29-dimethyl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one)

3D Structure for NP0195758 ((3z,5z,7z,9z,11z,13s,14r,16r,18r,22s,24r,26r,27z,29s,30s)-14,16,18,20,22,24,26-heptahydroxy-30-isopropyl-13,29-dimethyl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one)