NP-MRD: Showing NP-Card for (3s,4r,5s,6s)-4-hydroxy-6-[(2e)-3-[(1s,2r,3r,4s,5r)-3-hydroxy-5-[(2e,4s,5r,6r,7s,8s,9z)-5-hydroxy-7-(c-hydroxycarbonimidoyloxy)-4,6,8-trimethyldodeca-2,9,11-trien-2-yl]-2,4-dimethylcyclopentyl]prop-2-en-1-yl]-3,5-dimethyloxan-2-one (NP0269618)

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Record Information

Version

2.0

Created at

2022-09-08 15:10:49 UTC

Updated at

2022-09-08 15:10:49 UTC

NP-MRD ID

NP0269618

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4r,5s,6s)-4-hydroxy-6-[(2e)-3-[(1s,2r,3r,4s,5r)-3-hydroxy-5-[(2e,4s,5r,6r,7s,8s,9z)-5-hydroxy-7-(c-hydroxycarbonimidoyloxy)-4,6,8-trimethyldodeca-2,9,11-trien-2-yl]-2,4-dimethylcyclopentyl]prop-2-en-1-yl]-3,5-dimethyloxan-2-one

Description

(3S,4R,5S,6S)-4-hydroxy-6-[(2E)-3-[(1S,2R,3R,4S,5R)-3-hydroxy-5-[(2E,4S,5R,6R,7S,8S)-5-hydroxy-7-(C-hydroxycarbonimidoyloxy)-4,6,8-trimethyldodeca-2,9,11-trien-2-yl]-2,4-dimethylcyclopentyl]prop-2-en-1-yl]-3,5-dimethyloxan-2-one belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on (3S,4R,5S,6S)-4-hydroxy-6-[(2E)-3-[(1S,2R,3R,4S,5R)-3-hydroxy-5-[(2E,4S,5R,6R,7S,8S)-5-hydroxy-7-(C-hydroxycarbonimidoyloxy)-4,6,8-trimethyldodeca-2,9,11-trien-2-yl]-2,4-dimethylcyclopentyl]prop-2-en-1-yl]-3,5-dimethyloxan-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082217102D          

 41 42  0  0  1  0            999 V2000
   -2.1350   -6.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   -6.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7225   -4.5068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1350   -3.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3725   -3.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 40 41  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309082217102D          

 41 42  0  0  1  0            999 V2000
   -2.1350   -6.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   -6.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -5.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   -5.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -5.2212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7225   -5.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -4.5068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1350   -3.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   -3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -4.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -3.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975   -4.5068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4850   -5.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -3.7923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8975   -3.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400   -3.7923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7525   -4.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -3.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775   -3.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -2.3633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6544   -1.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8474   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145   -0.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    0.3026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2764    0.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    1.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    1.8719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2342    2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    1.7003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3797    2.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    0.9157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8896    0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675   -1.0576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1813   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820   -1.4701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7357   -1.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105   -2.2771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3625   -2.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 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
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  6  0  0  0
 22 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0269618

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H53NO7/c1-10-11-13-17(2)31(41-33(34)39)23(8)28(35)19(4)16-18(3)27-22(7)29(36)20(5)25(27)14-12-15-26-21(6)30(37)24(9)32(38)40-26/h10-14,16-17,19-31,35-37H,1,15H2,2-9H3,(H2,34,39)/b13-11-,14-12+,18-16+/t17-,19-,20+,21+,22-,23+,24-,25+,26-,27-,28+,29+,30+,31-/m0/s1

> <INCHI_KEY>
WKUKGIOEHKVKMX-LWVQJTKYSA-N

> <FORMULA>
C33H53NO7

> <MOLECULAR_WEIGHT>
575.787

> <EXACT_MASS>
575.382203051

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
64.20674814901594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5S,6S)-4-hydroxy-6-[(2E)-3-[(1S,2R,3R,4S,5R)-3-hydroxy-5-[(2E,4S,5R,6R,7S,8S,9Z)-5-hydroxy-7-(C-hydroxycarbonimidoyloxy)-4,6,8-trimethyldodeca-2,9,11-trien-2-yl]-2,4-dimethylcyclopentyl]prop-2-en-1-yl]-3,5-dimethyloxan-2-one

> <JCHEM_LOGP>
2.839828466534784

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.172304861552927

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.7740446538788808

> <JCHEM_PKA_STRONGEST_BASIC>
11.296750653399938

> <JCHEM_POLAR_SURFACE_AREA>
140.3

> <JCHEM_REFRACTIVITY>
174.60200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5S,6S)-4-hydroxy-6-[(2E)-3-[(1S,2R,3R,4S,5R)-3-hydroxy-5-[(2E,4S,5R,6R,7S,8S,9Z)-5-hydroxy-7-(C-hydroxycarbonimidoyloxy)-4,6,8-trimethyldodeca-2,9,11-trien-2-yl]-2,4-dimethylcyclopentyl]prop-2-en-1-yl]-3,5-dimethyloxan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.985 -12.414   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.525 -12.414   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.295 -11.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.525  -9.746   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.985  -9.746   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.215 -11.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.215  -8.413   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.985  -7.079   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.525  -7.079   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -6.295  -8.413   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -6.295  -5.745   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.675  -8.413   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.905  -9.746   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.905  -7.079   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.675  -5.745   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.635  -7.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.405  -8.413   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.405  -5.745   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.945  -5.745   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.715  -7.079   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.715  -4.412   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.088  -3.005   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.582  -2.685   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.106  -1.220   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.400  -0.900   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.876   0.565   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.383   0.885   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.858   2.350   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.365   2.670   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.828   3.494   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.304   4.959   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.322   3.174   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.709   4.318   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.154   1.709   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.661   1.389   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.233  -1.974   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.072  -0.443   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.566  -2.744   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.973  -2.118   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.246  -4.251   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.277  -5.395   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   40                                                  
CONECT   22   21   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   26   35                                                  
CONECT   35   34                                                            
CONECT   36   22   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   21   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₃NO₇

Average Mass

575.7870 Da

Monoisotopic Mass

575.38220 Da

IUPAC Name

(3S,4R,5S,6S)-4-hydroxy-6-[(2E)-3-[(1S,2R,3R,4S,5R)-3-hydroxy-5-[(2E,4S,5R,6R,7S,8S,9Z)-5-hydroxy-7-(C-hydroxycarbonimidoyloxy)-4,6,8-trimethyldodeca-2,9,11-trien-2-yl]-2,4-dimethylcyclopentyl]prop-2-en-1-yl]-3,5-dimethyloxan-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C33H53NO7/c1-10-11-13-17(2)31(41-33(34)39)23(8)28(35)19(4)16-18(3)27-22(7)29(36)20(5)25(27)14-12-15-26-21(6)30(37)24(9)32(38)40-26/h10-14,16-17,19-31,35-37H,1,15H2,2-9H3,(H2,34,39)/b13-11-,14-12+,18-16+/t17-,19-,20+,21+,22-,23+,24-,25+,26-,27-,28+,29+,30+,31-/m0/s1

InChI Key

WKUKGIOEHKVKMX-LWVQJTKYSA-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 diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpenoid
Diterpene lactone
Delta_valerolactone
Delta valerolactone
Oxane
Cyclopentanol
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Alcohol
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	2.84	ChemAxon
pKa (Strongest Acidic)	-3.8	ChemAxon
pKa (Strongest Basic)	11.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	140.3 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	174.6 m³·mol⁻¹	ChemAxon
Polarizability	64.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

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

163020032

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4r,5s,6s)-4-hydroxy-6-[(2e)-3-[(1s,2r,3r,4s,5r)-3-hydroxy-5-[(2e,4s,5r,6r,7s,8s,9z)-5-hydroxy-7-(c-hydroxycarbonimidoyloxy)-4,6,8-trimethyldodeca-2,9,11-trien-2-yl]-2,4-dimethylcyclopentyl]prop-2-en-1-yl]-3,5-dimethyloxan-2-one (NP0269618)

MOL for NP0269618 ((3s,4r,5s,6s)-4-hydroxy-6-[(2e)-3-[(1s,2r,3r,4s,5r)-3-hydroxy-5-[(2e,4s,5r,6r,7s,8s,9z)-5-hydroxy-7-(c-hydroxycarbonimidoyloxy)-4,6,8-trimethyldodeca-2,9,11-trien-2-yl]-2,4-dimethylcyclopentyl]prop-2-en-1-yl]-3,5-dimethyloxan-2-one)

3D MOL for NP0269618 ((3s,4r,5s,6s)-4-hydroxy-6-[(2e)-3-[(1s,2r,3r,4s,5r)-3-hydroxy-5-[(2e,4s,5r,6r,7s,8s,9z)-5-hydroxy-7-(c-hydroxycarbonimidoyloxy)-4,6,8-trimethyldodeca-2,9,11-trien-2-yl]-2,4-dimethylcyclopentyl]prop-2-en-1-yl]-3,5-dimethyloxan-2-one)

3D SDF for NP0269618 ((3s,4r,5s,6s)-4-hydroxy-6-[(2e)-3-[(1s,2r,3r,4s,5r)-3-hydroxy-5-[(2e,4s,5r,6r,7s,8s,9z)-5-hydroxy-7-(c-hydroxycarbonimidoyloxy)-4,6,8-trimethyldodeca-2,9,11-trien-2-yl]-2,4-dimethylcyclopentyl]prop-2-en-1-yl]-3,5-dimethyloxan-2-one)

3D-SDF for NP0269618 ((3s,4r,5s,6s)-4-hydroxy-6-[(2e)-3-[(1s,2r,3r,4s,5r)-3-hydroxy-5-[(2e,4s,5r,6r,7s,8s,9z)-5-hydroxy-7-(c-hydroxycarbonimidoyloxy)-4,6,8-trimethyldodeca-2,9,11-trien-2-yl]-2,4-dimethylcyclopentyl]prop-2-en-1-yl]-3,5-dimethyloxan-2-one)

PDB for NP0269618 ((3s,4r,5s,6s)-4-hydroxy-6-[(2e)-3-[(1s,2r,3r,4s,5r)-3-hydroxy-5-[(2e,4s,5r,6r,7s,8s,9z)-5-hydroxy-7-(c-hydroxycarbonimidoyloxy)-4,6,8-trimethyldodeca-2,9,11-trien-2-yl]-2,4-dimethylcyclopentyl]prop-2-en-1-yl]-3,5-dimethyloxan-2-one)

3D PDB for NP0269618 ((3s,4r,5s,6s)-4-hydroxy-6-[(2e)-3-[(1s,2r,3r,4s,5r)-3-hydroxy-5-[(2e,4s,5r,6r,7s,8s,9z)-5-hydroxy-7-(c-hydroxycarbonimidoyloxy)-4,6,8-trimethyldodeca-2,9,11-trien-2-yl]-2,4-dimethylcyclopentyl]prop-2-en-1-yl]-3,5-dimethyloxan-2-one)

SMILES for NP0269618 ((3s,4r,5s,6s)-4-hydroxy-6-[(2e)-3-[(1s,2r,3r,4s,5r)-3-hydroxy-5-[(2e,4s,5r,6r,7s,8s,9z)-5-hydroxy-7-(c-hydroxycarbonimidoyloxy)-4,6,8-trimethyldodeca-2,9,11-trien-2-yl]-2,4-dimethylcyclopentyl]prop-2-en-1-yl]-3,5-dimethyloxan-2-one)

INCHI for NP0269618 ((3s,4r,5s,6s)-4-hydroxy-6-[(2e)-3-[(1s,2r,3r,4s,5r)-3-hydroxy-5-[(2e,4s,5r,6r,7s,8s,9z)-5-hydroxy-7-(c-hydroxycarbonimidoyloxy)-4,6,8-trimethyldodeca-2,9,11-trien-2-yl]-2,4-dimethylcyclopentyl]prop-2-en-1-yl]-3,5-dimethyloxan-2-one)

Structure for NP0269618 ((3s,4r,5s,6s)-4-hydroxy-6-[(2e)-3-[(1s,2r,3r,4s,5r)-3-hydroxy-5-[(2e,4s,5r,6r,7s,8s,9z)-5-hydroxy-7-(c-hydroxycarbonimidoyloxy)-4,6,8-trimethyldodeca-2,9,11-trien-2-yl]-2,4-dimethylcyclopentyl]prop-2-en-1-yl]-3,5-dimethyloxan-2-one)

3D Structure for NP0269618 ((3s,4r,5s,6s)-4-hydroxy-6-[(2e)-3-[(1s,2r,3r,4s,5r)-3-hydroxy-5-[(2e,4s,5r,6r,7s,8s,9z)-5-hydroxy-7-(c-hydroxycarbonimidoyloxy)-4,6,8-trimethyldodeca-2,9,11-trien-2-yl]-2,4-dimethylcyclopentyl]prop-2-en-1-yl]-3,5-dimethyloxan-2-one)