NP-MRD: Showing NP-Card for (3e,5z,13z,15z)-18-[4-(4-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-5-methyl-6-[(1e)-prop-1-en-1-yl]oxan-2-yl)-3-hydroxypentan-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one (NP0327005)

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Record Information

Version

2.0

Created at

2022-09-12 09:09:20 UTC

Updated at

2022-09-12 09:09:20 UTC

NP-MRD ID

NP0327005

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e,5z,13z,15z)-18-[4-(4-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-5-methyl-6-[(1e)-prop-1-en-1-yl]oxan-2-yl)-3-hydroxypentan-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one

Description

(3E,5Z,13Z,15Z)-18-[4-(4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-5-methyl-6-[(1E)-prop-1-en-1-yl]oxan-2-yl)-3-hydroxypentan-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on (3E,5Z,13Z,15Z)-18-[4-(4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-5-methyl-6-[(1E)-prop-1-en-1-yl]oxan-2-yl)-3-hydroxypentan-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122211092D          

 57 59  0  0  1  0            999 V2000
   -0.2481   -4.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6771   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -2.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -1.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218   -1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700    0.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  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
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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M  END

     RDKit          3D

129131  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0327005

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1\C=C/C=C(C)\CC(C)C(O)C(C)C(O)C(C)\C=C(\C)/C=C(OC)\C(=O)OC1C(C)C(O)C(C)C1(O)CC(O[C@@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)C(C)C(O1)\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C44H72O13/c1-13-15-33-27(6)36(55-37-21-32(45)41(49)31(10)54-37)22-44(51,57-33)30(9)40(48)29(8)42-34(52-11)17-14-16-23(2)18-25(4)38(46)28(7)39(47)26(5)19-24(3)20-35(53-12)43(50)56-42/h13-17,19-20,25-34,36-42,45-49,51H,18,21-22H2,1-12H3/b15-13+,17-14-,23-16-,24-19-,35-20+/t25?,26?,27?,28?,29?,30?,31-,32-,33?,34?,36?,37-,38?,39?,40?,41-,42?,44?/m1/s1

> <INCHI_KEY>
MTLOJNVKXXZIBC-QIOSSVKISA-N

> <FORMULA>
C44H72O13

> <MOLECULAR_WEIGHT>
809.047

> <EXACT_MASS>
808.497292378

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
87.37842050146492

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5Z,13Z,15Z)-18-[4-(4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-5-methyl-6-[(1E)-prop-1-en-1-yl]oxan-2-yl)-3-hydroxypentan-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one

> <JCHEM_LOGP>
5.040765305333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.119859709749996

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.664972407443956

> <JCHEM_PKA_STRONGEST_BASIC>
-2.964728289914672

> <JCHEM_POLAR_SURFACE_AREA>
193.82999999999998

> <JCHEM_REFRACTIVITY>
220.22340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5Z,13Z,15Z)-18-[4-(4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-5-methyl-6-[(1E)-prop-1-en-1-yl]oxan-2-yl)-3-hydroxypentan-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.463  -8.787   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.797  -8.017   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.797  -6.477   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.131  -5.707   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.131  -4.167   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.464  -3.397   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.474  -2.217   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.454  -2.217   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.971  -2.485   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.927  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.917   0.410   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.411  -0.503   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.421  -1.682   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.884   0.945   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.218   1.715   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.208   2.894   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.541   2.124   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.734   4.341   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.251   4.074   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.778   2.627   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.734   5.881   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.208   7.329   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.541   8.099   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.218   8.508   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.884   9.278   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.411  10.725   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.367   9.546   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.367  11.086   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.149   9.278   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.676  10.725   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.483   8.508   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.473   9.688   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.473   7.329   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.806   8.099   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.999   5.881   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.999   4.341   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.516   4.074   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.473   2.894   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.483   1.715   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.149   0.945   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.367   0.677   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.367  -0.863   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.034  -1.633   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.798  -4.167   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.798  -5.707   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.132  -6.477   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.132  -8.017   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.798  -8.787   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.798 -10.327   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.464 -11.097   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -7.132 -11.097   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.132 -12.637   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.465 -10.327   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.799 -11.097   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -8.465  -8.787   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.464  -6.477   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.464  -8.017   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   56                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8   44                                             
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   41                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   14   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44    6   45                                                       
CONECT   45   44   46   56                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   55                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   47                                                       
CONECT   56   45    4   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₇₂O₁₃

Average Mass

809.0470 Da

Monoisotopic Mass

808.49729 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1\C=C/C=C(C)\CC(C)C(O)C(C)C(O)C(C)\C=C(\C)/C=C(OC)\C(=O)OC1C(C)C(O)C(C)C1(O)CC(O[C@@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)C(C)C(O1)\C=C\C

InChI Identifier

InChI=1S/C44H72O13/c1-13-15-33-27(6)36(55-37-21-32(45)41(49)31(10)54-37)22-44(51,57-33)30(9)40(48)29(8)42-34(52-11)17-14-16-23(2)18-25(4)38(46)28(7)39(47)26(5)19-24(3)20-35(53-12)43(50)56-42/h13-17,19-20,25-34,36-42,45-49,51H,18,21-22H2,1-12H3/b15-13+,17-14-,23-16-,24-19-,35-20+/t25?,26?,27?,28?,29?,30?,31-,32-,33?,34?,36?,37-,38?,39?,40?,41-,42?,44?/m1/s1

InChI Key

MTLOJNVKXXZIBC-QIOSSVKISA-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
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Hemiacetal
Lactone
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen 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

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

4943223

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6438772

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3e,5z,13z,15z)-18-[4-(4-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-5-methyl-6-[(1e)-prop-1-en-1-yl]oxan-2-yl)-3-hydroxypentan-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one (NP0327005)

MOL for NP0327005 ((3e,5z,13z,15z)-18-[4-(4-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-5-methyl-6-[(1e)-prop-1-en-1-yl]oxan-2-yl)-3-hydroxypentan-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one)

3D MOL for NP0327005 ((3e,5z,13z,15z)-18-[4-(4-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-5-methyl-6-[(1e)-prop-1-en-1-yl]oxan-2-yl)-3-hydroxypentan-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one)

3D SDF for NP0327005 ((3e,5z,13z,15z)-18-[4-(4-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-5-methyl-6-[(1e)-prop-1-en-1-yl]oxan-2-yl)-3-hydroxypentan-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one)

3D-SDF for NP0327005 ((3e,5z,13z,15z)-18-[4-(4-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-5-methyl-6-[(1e)-prop-1-en-1-yl]oxan-2-yl)-3-hydroxypentan-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one)

PDB for NP0327005 ((3e,5z,13z,15z)-18-[4-(4-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-5-methyl-6-[(1e)-prop-1-en-1-yl]oxan-2-yl)-3-hydroxypentan-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one)

3D PDB for NP0327005 ((3e,5z,13z,15z)-18-[4-(4-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-5-methyl-6-[(1e)-prop-1-en-1-yl]oxan-2-yl)-3-hydroxypentan-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one)

SMILES for NP0327005 ((3e,5z,13z,15z)-18-[4-(4-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-5-methyl-6-[(1e)-prop-1-en-1-yl]oxan-2-yl)-3-hydroxypentan-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one)

INCHI for NP0327005 ((3e,5z,13z,15z)-18-[4-(4-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-5-methyl-6-[(1e)-prop-1-en-1-yl]oxan-2-yl)-3-hydroxypentan-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one)

Structure for NP0327005 ((3e,5z,13z,15z)-18-[4-(4-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-5-methyl-6-[(1e)-prop-1-en-1-yl]oxan-2-yl)-3-hydroxypentan-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one)

3D Structure for NP0327005 ((3e,5z,13z,15z)-18-[4-(4-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-5-methyl-6-[(1e)-prop-1-en-1-yl]oxan-2-yl)-3-hydroxypentan-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one)