NP-MRD: Showing NP-Card for (2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2s,3r,4s,5r)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate (NP0196905)

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Record Information

Version

2.0

Created at

2022-09-04 15:04:45 UTC

Updated at

2022-09-04 15:04:45 UTC

NP-MRD ID

NP0196905

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2s,3r,4s,5r)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate

Description

(2S,3S,4aS,5R,8aS)-5-[(3S)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2S,3R,4S,5R)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2s,3r,4s,5r)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate is found in Gymnosperma glutinosum. Based on a literature review very few articles have been published on (2S,3S,4aS,5R,8aS)-5-[(3S)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2S,3R,4S,5R)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217042D          

 50 52  0  0  1  0            999 V2000
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    2.7621    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  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  1  0  0  0  0
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 15 16  1  0  0  0  0
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 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
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 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 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  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  6  0  0  0
 30 47  1  0  0  0  0
 47 48  1  0  0  0  0
  8 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END

     RDKit          3D

108110  0  0  0  0  0  0  0  0999 V2000
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   -5.2155    3.5898   -2.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6350   -1.7946   -0.5071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2408   -1.1482   -1.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5732   -1.3141   -1.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -0.6332   -3.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7939    3.0973    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    4.3942    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  5  7  1  0
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 24 71  1  6
 27 72  1  0
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 27 74  1  0
M  END


  Mrv1652309042217042D          

 50 52  0  0  1  0            999 V2000
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   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    2.7621    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  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  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 11 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
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 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  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  6  0  0  0
 30 47  1  0  0  0  0
 47 48  1  0  0  0  0
  8 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196905

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@@H]1[C@H](C[C@@]2(C)[C@H](CC[C@H](C)CCOC(C)=O)C(C)=CC[C@@H]2C1(C)C)O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O12/c1-12-22(3)35(43)50-34-29(49-36-33(48-27(8)42)32(47-26(7)41)30(20-45-36)46-25(6)40)19-38(11)28(15-13-21(2)17-18-44-24(5)39)23(4)14-16-31(38)37(34,9)10/h12,14,21,28-34,36H,13,15-20H2,1-11H3/b22-12-/t21-,28+,29-,30+,31+,32-,33+,34+,36-,38-/m0/s1

> <INCHI_KEY>
ZQADHXHDUPMORI-XNPONROVSA-N

> <FORMULA>
C38H58O12

> <MOLECULAR_WEIGHT>
706.87

> <EXACT_MASS>
706.392827308

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
78.08335923005802

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4aS,5R,8aS)-5-[(3S)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2S,3R,4S,5R)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
5.882272295666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.061983735536619

> <JCHEM_POLAR_SURFACE_AREA>
149.96

> <JCHEM_REFRACTIVITY>
182.19390000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4aS,5R,8aS)-5-[(3S)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2S,3R,4S,5R)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate

> <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      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.000  10.780   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.540   3.904   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.817   5.156   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   48                                                  
CONECT    9    8   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   11   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    9   30                                                       
CONECT   30   29   31   32   47                                             
CONECT   31   30                                                            
CONECT   32   30   33   43                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   32   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   30   48                                                  
CONECT   48   47    8   49   50                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4AS,5R,8as)-5-[(3S)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2S,3R,4S,5R)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₈H₅₈O₁₂

Average Mass

706.8700 Da

Monoisotopic Mass

706.39283 Da

IUPAC Name

Traditional Name

(2S,3S,4aS,5R,8aS)-5-[(3S)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2S,3R,4S,5R)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)O[C@@H]1[C@H](C[C@@]2(C)[C@H](CC[C@H](C)CCOC(C)=O)C(C)=CC[C@@H]2C1(C)C)O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C38H58O12/c1-12-22(3)35(43)50-34-29(49-36-33(48-27(8)42)32(47-26(7)41)30(20-45-36)46-25(6)40)19-38(11)28(15-13-21(2)17-18-44-24(5)39)23(4)14-16-31(38)37(34,9)10/h12,14,21,28-34,36H,13,15-20H2,1-11H3/b22-12-/t21-,28+,29-,30+,31+,32-,33+,34+,36-,38-/m0/s1

InChI Key

ZQADHXHDUPMORI-XNPONROVSA-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
Gymnosperma glutinosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Labdane diterpenoid
Diterpenoid
Pentacarboxylic acid or derivatives
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Fatty acyl
Oxane
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	5.88	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	149.96 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	182.19 m³·mol⁻¹	ChemAxon
Polarizability	78.08 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

162961268

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2s,3r,4s,5r)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate (NP0196905)

MOL for NP0196905 ((2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2s,3r,4s,5r)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

3D MOL for NP0196905 ((2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2s,3r,4s,5r)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

3D SDF for NP0196905 ((2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2s,3r,4s,5r)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

3D-SDF for NP0196905 ((2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2s,3r,4s,5r)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

PDB for NP0196905 ((2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2s,3r,4s,5r)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

3D PDB for NP0196905 ((2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2s,3r,4s,5r)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

SMILES for NP0196905 ((2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2s,3r,4s,5r)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

INCHI for NP0196905 ((2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2s,3r,4s,5r)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

Structure for NP0196905 ((2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2s,3r,4s,5r)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

3D Structure for NP0196905 ((2s,3s,4as,5r,8as)-5-[(3s)-5-(acetyloxy)-3-methylpentyl]-1,1,4a,6-tetramethyl-3-{[(2s,3r,4s,5r)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)