NP-MRD: Showing NP-Card for (3s,5r)-2-[(1r,2s,3s,4s,5s)-3-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-2-{[(2z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-5-hydroxy-6-methylhepta-1,6-dien-3-yl (2z)-2-methylbut-2-enoate (NP0242361)

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Record Information

Version

2.0

Created at

2022-09-07 02:39:49 UTC

Updated at

2022-09-07 02:39:49 UTC

NP-MRD ID

NP0242361

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,5r)-2-[(1r,2s,3s,4s,5s)-3-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-2-{[(2z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-5-hydroxy-6-methylhepta-1,6-dien-3-yl (2z)-2-methylbut-2-enoate

Description

(3S,5R)-2-[(1R,2S,3S,4S,5S)-3-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-2-{[(2Z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-5-hydroxy-6-methylhepta-1,6-dien-3-yl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (3s,5r)-2-[(1r,2s,3s,4s,5s)-3-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-2-{[(2z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-5-hydroxy-6-methylhepta-1,6-dien-3-yl (2z)-2-methylbut-2-enoate is found in Cremanthodium discoideum. Based on a literature review very few articles have been published on (3S,5R)-2-[(1R,2S,3S,4S,5S)-3-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-2-{[(2Z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-5-hydroxy-6-methylhepta-1,6-dien-3-yl (2Z)-2-methylbut-2-enoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072204392D          

 36 36  0  0  1  0            999 V2000
   -1.9520   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3020   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -3.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9355   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -3.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -4.3164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1730   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -3.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4105   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -4.3164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0425   -3.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425   -4.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -5.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4105   -5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -6.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -5.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7605   -5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -6.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -7.8888    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
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  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
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
M  END


  Mrv1652309072204392D          

 36 36  0  0  1  0            999 V2000
   -1.9520   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3020   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -3.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9355   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -3.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -4.3164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1730   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -3.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4105   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -4.3164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0425   -3.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425   -4.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -5.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4105   -5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -6.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -5.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7605   -5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -6.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -7.8888    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
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  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
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242361

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H39ClO8/c1-10-15(5)25(31)35-21(13-20(30)14(3)4)17(7)19-12-22(28)27(9,33)24(34-18(8)29)23(19)36-26(32)16(6)11-2/h10-11,19-24,30,33H,3,7,12-13H2,1-2,4-6,8-9H3/b15-10-,16-11-/t19-,20-,21+,22+,23+,24+,27-/m1/s1

> <INCHI_KEY>
NSRLJPIFCTWUBI-QHRJJMLQSA-N

> <FORMULA>
C27H39ClO8

> <MOLECULAR_WEIGHT>
527.05

> <EXACT_MASS>
526.2333459

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.296820423959375

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,5R)-2-[(1R,2S,3S,4S,5S)-3-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-2-{[(2Z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-5-hydroxy-6-methylhepta-1,6-dien-3-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
4.490297628

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.55657517025255

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.992293118896868

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9981604033438485

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
136.97650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5R)-2-[(1R,2S,3S,4S,5S)-3-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-2-{[(2Z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-5-hydroxy-6-methylhepta-1,6-dien-3-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.644  -6.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.874  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.644  -4.056   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.564  -4.056   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.564  -6.724   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.976  -6.724   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.746  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.286  -5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.693  -6.016   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.056  -4.056   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.596  -4.056   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.286  -2.723   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.746  -2.723   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.746  -8.057   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.976  -9.391   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.286  -8.057   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.056  -6.724   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.596  -6.724   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0       6.366  -5.390   0.000  0.00  0.00          Cl+0
HETATM   21  C   UNK     0       6.366  -8.057   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.546  -7.067   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.546  -9.047   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.596  -9.391   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.366 -10.725   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.906 -10.725   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.676  -9.391   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.676 -12.058   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.056  -9.391   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.286 -10.725   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.056 -12.058   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.596 -12.058   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.286 -13.392   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.746 -13.392   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.056 -14.726   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.596 -14.726   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15    7   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   17   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

View in JSmol

Synonyms

Value	Source
(3S,5R)-2-[(1R,2S,3S,4S,5S)-3-(Acetyloxy)-5-chloro-4-hydroxy-4-methyl-2-{[(2Z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-5-hydroxy-6-methylhepta-1,6-dien-3-yl (2Z)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₇H₃₉ClO₈

Average Mass

527.0500 Da

Monoisotopic Mass

526.23335 Da

IUPAC Name

(3S,5R)-2-[(1R,2S,3S,4S,5S)-3-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-2-{[(2Z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-5-hydroxy-6-methylhepta-1,6-dien-3-yl (2Z)-2-methylbut-2-enoate

Traditional Name

(3S,5R)-2-[(1R,2S,3S,4S,5S)-3-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-2-{[(2Z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-5-hydroxy-6-methylhepta-1,6-dien-3-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H39ClO8/c1-10-15(5)25(31)35-21(13-20(30)14(3)4)17(7)19-12-22(28)27(9,33)24(34-18(8)29)23(19)36-26(32)16(6)11-2/h10-11,19-24,30,33H,3,7,12-13H2,1-2,4-6,8-9H3/b15-10-,16-11-/t19-,20-,21+,22+,23+,24+,27-/m1/s1

InChI Key

NSRLJPIFCTWUBI-QHRJJMLQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cremanthodium discoideum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Bisabolane sesquiterpenoid
Sesquiterpenoid
Tricarboxylic acid or derivatives
Cyclohexyl halide
Cyclohexanol
Fatty acid ester
Cyclitol or derivatives
Fatty acyl
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Chlorohydrin
Secondary alcohol
Halohydrin
Carboxylic acid derivative
Alkyl chloride
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Alkyl halide
Organohalogen compound
Organochloride
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	4.49	ChemAxon
pKa (Strongest Acidic)	12.99	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	136.98 m³·mol⁻¹	ChemAxon
Polarizability	55.3 Å³	ChemAxon
Number of Rings	1	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

162957620

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,5r)-2-[(1r,2s,3s,4s,5s)-3-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-2-{[(2z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-5-hydroxy-6-methylhepta-1,6-dien-3-yl (2z)-2-methylbut-2-enoate (NP0242361)

MOL for NP0242361 ((3s,5r)-2-[(1r,2s,3s,4s,5s)-3-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-2-{[(2z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-5-hydroxy-6-methylhepta-1,6-dien-3-yl (2z)-2-methylbut-2-enoate)

3D MOL for NP0242361 ((3s,5r)-2-[(1r,2s,3s,4s,5s)-3-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-2-{[(2z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-5-hydroxy-6-methylhepta-1,6-dien-3-yl (2z)-2-methylbut-2-enoate)

3D SDF for NP0242361 ((3s,5r)-2-[(1r,2s,3s,4s,5s)-3-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-2-{[(2z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-5-hydroxy-6-methylhepta-1,6-dien-3-yl (2z)-2-methylbut-2-enoate)

3D-SDF for NP0242361 ((3s,5r)-2-[(1r,2s,3s,4s,5s)-3-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-2-{[(2z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-5-hydroxy-6-methylhepta-1,6-dien-3-yl (2z)-2-methylbut-2-enoate)

PDB for NP0242361 ((3s,5r)-2-[(1r,2s,3s,4s,5s)-3-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-2-{[(2z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-5-hydroxy-6-methylhepta-1,6-dien-3-yl (2z)-2-methylbut-2-enoate)

3D PDB for NP0242361 ((3s,5r)-2-[(1r,2s,3s,4s,5s)-3-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-2-{[(2z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-5-hydroxy-6-methylhepta-1,6-dien-3-yl (2z)-2-methylbut-2-enoate)

SMILES for NP0242361 ((3s,5r)-2-[(1r,2s,3s,4s,5s)-3-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-2-{[(2z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-5-hydroxy-6-methylhepta-1,6-dien-3-yl (2z)-2-methylbut-2-enoate)

INCHI for NP0242361 ((3s,5r)-2-[(1r,2s,3s,4s,5s)-3-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-2-{[(2z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-5-hydroxy-6-methylhepta-1,6-dien-3-yl (2z)-2-methylbut-2-enoate)

Structure for NP0242361 ((3s,5r)-2-[(1r,2s,3s,4s,5s)-3-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-2-{[(2z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-5-hydroxy-6-methylhepta-1,6-dien-3-yl (2z)-2-methylbut-2-enoate)

3D Structure for NP0242361 ((3s,5r)-2-[(1r,2s,3s,4s,5s)-3-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-2-{[(2z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-5-hydroxy-6-methylhepta-1,6-dien-3-yl (2z)-2-methylbut-2-enoate)