NP-MRD: Showing NP-Card for (1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-[(2e)-but-2-en-2-yl]-4,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one (NP0330272)

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Record Information

Version

2.0

Created at

2022-09-12 15:27:22 UTC

Updated at

2022-09-12 15:27:23 UTC

NP-MRD ID

NP0330272

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-[(2e)-but-2-en-2-yl]-4,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one

Description

LL-F28249gamma is also known as LL-F28249 beta or F 28249ALPHA. (1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-[(2e)-but-2-en-2-yl]-4,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one is found in Streptomyces cyaneogriseus. Based on a literature review very few articles have been published on LL-F28249gamma.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122217272D          

 43 47  0  0  1  0            999 V2000
   11.6824   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0313   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4933    0.9623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    0.0000 O   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


  Mrv1652309122217272D          

 43 47  0  0  1  0            999 V2000
   11.6824   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0313   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1444    0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9087    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    0.9623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4267    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    1.3542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5492    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    0.0304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0873   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098   -1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455   -2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -1.7187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0301   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    2.1656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2429    2.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5423    3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    3.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    2.0567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2469    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    1.7461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9188    2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647    0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553    2.2861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0684    3.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6064    1.7795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3707    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  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  6  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  9 35  1  0  0  0  0
 32 36  1  0  0  0  0
 22 36  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  1  0  0  0
 11 38  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0330272

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H]2OC\C3=C/C=C/[C@H](C)C\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(C[C@H](O)[C@H](C)[C@H](O5)C(\C)=C\C)O4)OC(=O)[C@H](C=C1C)[C@@]23O

> <INCHI_IDENTIFIER>
InChI=1S/C35H50O8/c1-8-22(4)30-24(6)29(36)18-34(43-30)17-27-16-26(42-34)13-12-21(3)14-20(2)10-9-11-25-19-40-32-31(39-7)23(5)15-28(33(37)41-27)35(25,32)38/h8-12,15,20,24,26-32,36,38H,13-14,16-19H2,1-7H3/b10-9+,21-12+,22-8+,25-11+/t20-,24-,26+,27-,28-,29-,30+,31+,32+,34-,35+/m0/s1

> <INCHI_KEY>
RMCUZOFMWLMCCE-RZORBRMISA-N

> <FORMULA>
C35H50O8

> <MOLECULAR_WEIGHT>
598.777

> <EXACT_MASS>
598.35056857

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
65.95529197002725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,4S,4'S,5S,6S,8'R,10'E,13'R,14'E,20'R,21'R,24'S)-6-[(2E)-but-2-en-2-yl]-4,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <JCHEM_LOGP>
4.675515011666669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.695247139683364

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.600016930141837

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9336431865827457

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
167.19620000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,4S,4'S,5S,6S,8'R,10'E,13'R,14'E,20'R,21'R,24'S)-6-[(2E)-but-2-en-2-yl]-4,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-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      21.807  -1.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.592  -0.675   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.803   0.851   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.230   1.430   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.587   1.796   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      18.161   1.216   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.945   2.162   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.730   3.108   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.303   2.528   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.092   1.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.307   0.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.096  -1.469   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.670  -2.049   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.458  -3.574   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.674  -4.520   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.032  -4.154   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.816  -3.208   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.390  -3.788   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.027  -1.683   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.812  -0.737   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.023   0.788   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.808   1.734   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.272   1.623   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.692   3.050   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.869   4.042   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.920   5.582   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.612   6.395   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.254   5.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.278   6.307   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.329   7.846   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.586   5.494   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.445   3.839   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.661   2.894   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.450   1.368   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.088   3.473   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.019   3.259   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.182   4.791   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      16.734   0.637   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.156   3.687   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.583   4.267   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.794   5.793   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      19.799   3.322   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.225   3.902   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   38   39                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   35                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   38                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   36                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    9                                                       
CONECT   36   32   22   25   37                                             
CONECT   37   36                                                            
CONECT   38   11    7                                                       
CONECT   39    7   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    5   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Value	Source
LL-F28249g	Generator
LL-F28249Γ	Generator
LL-F28249 beta	MeSH
LL-F28249beta	MeSH
LL-F 28249gamma	MeSH
LL-F28249 gamma	MeSH
F 28249alpha	MeSH
F28249 alpha	MeSH
LL-F 28249alpha	MeSH
LL-F28249 alpha	MeSH
LL-F 28249beta	MeSH
Nemadectin	MeSH

Chemical Formula

C₃₅H₅₀O₈

Average Mass

598.7770 Da

Monoisotopic Mass

598.35057 Da

IUPAC Name

(1'R,2R,4S,4'S,5S,6S,8'R,10'E,13'R,14'E,20'R,21'R,24'S)-6-[(2E)-but-2-en-2-yl]-4,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H]2OC\C3=C/C=C/[C@H](C)C\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(C[C@H](O)[C@H](C)[C@H](O5)C(\C)=C\C)O4)OC(=O)[C@H](C=C1C)[C@@]23O

InChI Identifier

InChI=1S/C35H50O8/c1-8-22(4)30-24(6)29(36)18-34(43-30)17-27-16-26(42-34)13-12-21(3)14-20(2)10-9-11-25-19-40-32-31(39-7)23(5)15-28(33(37)41-27)35(25,32)38/h8-12,15,20,24,26-32,36,38H,13-14,16-19H2,1-7H3/b10-9+,21-12+,22-8+,25-11+/t20-,24-,26+,27-,28-,29-,30+,31+,32+,34-,35+/m0/s1

InChI Key

RMCUZOFMWLMCCE-RZORBRMISA-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 cyaneogriseus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	4.68	ChemAxon
pKa (Strongest Acidic)	12.6	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	167.2 m³·mol⁻¹	ChemAxon
Polarizability	65.96 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

Not Available

Chemspider ID

9932964

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

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METLIN ID

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PubChem Compound

11758263

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-[(2e)-but-2-en-2-yl]-4,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one (NP0330272)

MOL for NP0330272 ((1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-[(2e)-but-2-en-2-yl]-4,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one)

3D MOL for NP0330272 ((1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-[(2e)-but-2-en-2-yl]-4,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one)

3D SDF for NP0330272 ((1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-[(2e)-but-2-en-2-yl]-4,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one)

3D-SDF for NP0330272 ((1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-[(2e)-but-2-en-2-yl]-4,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one)

PDB for NP0330272 ((1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-[(2e)-but-2-en-2-yl]-4,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one)

3D PDB for NP0330272 ((1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-[(2e)-but-2-en-2-yl]-4,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one)

SMILES for NP0330272 ((1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-[(2e)-but-2-en-2-yl]-4,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one)

INCHI for NP0330272 ((1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-[(2e)-but-2-en-2-yl]-4,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one)

Structure for NP0330272 ((1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-[(2e)-but-2-en-2-yl]-4,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one)

3D Structure for NP0330272 ((1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'e,20'r,21'r,24's)-6-[(2e)-but-2-en-2-yl]-4,24'-dihydroxy-21'-methoxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one)