NP-MRD: Showing NP-Card for (6e,10s,11s,14s,15r,18e)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-6,18,22-trien-11-yl acetate (NP0298316)

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Record Information

Version

2.0

Created at

2022-09-10 09:28:24 UTC

Updated at

2022-09-10 09:28:24 UTC

NP-MRD ID

NP0298316

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6e,10s,11s,14s,15r,18e)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-6,18,22-trien-11-yl acetate

Description

(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-6,18,22-trien-11-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-6,18,22-trien-11-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102211282D          

 49 49  0  0  1  0            999 V2000
    0.6236   -5.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -5.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -4.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -3.8698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0914   -3.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677   -2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236   -1.7095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4032   -1.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591   -0.6293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9355   -0.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914    0.7209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4677    1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    2.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709    0.9910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0268    1.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2741    0.7209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9623   -0.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5401   -1.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -0.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0914    0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1559    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8709    4.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    4.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    4.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591   -4.4099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0190   -5.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -3.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4946   -7.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150   -7.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -7.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -7.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214   -7.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -7.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805   -7.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   -8.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -6.8709    0.0000 O   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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  6  0  0  0
  8 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  6  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  6  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  END

     RDKit          3D

117117  0  0  0  0  0  0  0  0999 V2000
    1.6496   -3.8574    2.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150   -2.7604    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -2.8048    0.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -1.6010    1.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -0.5551    0.5037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2499   -0.4200   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -0.1265    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6316   -4.4704    0.9970 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.9869   -0.5267    1.5961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6364    0.6435    2.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860   -1.5023    2.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282    0.0371    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706    0.6231    1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9708    1.2394    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1869    0.7518    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7777    2.4352   -1.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5049    3.6444   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2538    5.6448   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9935    1.9697   -2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39100  1  0
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 15 64  1  6
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 17 66  1  1
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 19 68  1  1
 20 69  1  0
M  END


  Mrv1652309102211282D          

 49 49  0  0  1  0            999 V2000
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    0.6236    2.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709    0.9910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0268    1.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    0.4509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2741    0.7209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -0.3592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9623   -0.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5401   -1.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -0.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    2.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    3.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709    4.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    4.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    4.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4946   -7.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150   -7.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -7.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -7.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214   -7.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -7.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805   -7.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   -8.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -6.8709    0.0000 O   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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  6  0  0  0
  8 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  6  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  6  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0298316

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC[C@@](C)(O)[C@H](CC[C@H](OC(C)=O)[C@@](C)(O)CC\C=C(/C)CCCC(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H68O11/c1-25(2)14-10-15-26(3)17-12-23-38(9,46)31(49-35-34(43)33(42)32(41)29(24-39)48-35)20-19-30(47-28(5)40)37(8,45)22-13-18-27(4)16-11-21-36(6,7)44/h14,17-18,29-35,39,41-46H,10-13,15-16,19-24H2,1-9H3/b26-17+,27-18+/t29-,30+,31+,32-,33+,34+,35+,37+,38-/m1/s1

> <INCHI_KEY>
AQZJZMMXWUPXJT-FMJZPMBPSA-N

> <FORMULA>
C38H68O11

> <MOLECULAR_WEIGHT>
700.951

> <EXACT_MASS>
700.47616301

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
80.27891395506863

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-6,18,22-trien-11-yl acetate

> <JCHEM_LOGP>
3.901795952333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.10012616996999

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.197527708357814

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2204401179319997

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
191.70990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-6,18,22-trien-11-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       1.164 -10.248   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.455  -9.744   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.291  -7.728   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.746  -7.224   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.037  -5.711   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.873  -4.703   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.164  -3.191   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.619  -2.687   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.910  -1.175   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.746  -0.167   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.037   1.346   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.873   2.354   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.164   3.866   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.492   1.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.783   3.362   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.657   0.842   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.112   1.346   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.365  -0.671   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.530  -1.679   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.000  -2.183   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.008  -3.347   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.008  -1.019   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.164  -1.175   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.873   0.338   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.037   1.346   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.746   2.858   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.291   3.362   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.910   3.866   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.619   5.378   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.783   6.387   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.492   7.899   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.657   8.907   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.037   8.403   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.910  -8.232   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.902  -9.396   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.918  -7.068   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.074  -9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.783 -10.752   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.948 -11.760   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.657 -13.273   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.201 -13.777   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.821 -14.281   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.276 -13.777   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.440 -14.785   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.895 -14.281   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.350 -13.777   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.399 -15.736   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.391 -12.826   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19                                                            
CONECT   21    8   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35    5   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

View in JSmol

Synonyms

Value	Source
(6E,10S,11S,14S,15R,18E)-2,10,15-Trihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-6,18,22-trien-11-yl acetic acid	Generator

Chemical Formula

C₃₈H₆₈O₁₁

Average Mass

700.9510 Da

Monoisotopic Mass

700.47616 Da

IUPAC Name

(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-6,18,22-trien-11-yl acetate

Traditional Name

(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-6,18,22-trien-11-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC[C@@](C)(O)[C@H](CC[C@H](OC(C)=O)[C@@](C)(O)CC\C=C(/C)CCCC(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C38H68O11/c1-25(2)14-10-15-26(3)17-12-23-38(9,46)31(49-35-34(43)33(42)32(41)29(24-39)48-35)20-19-30(47-28(5)40)37(8,45)22-13-18-27(4)16-11-21-36(6,7)44/h14,17-18,29-35,39,41-46H,10-13,15-16,19-24H2,1-9H3/b26-17+,27-18+/t29-,30+,31+,32-,33+,34+,35+,37+,38-/m1/s1

InChI Key

AQZJZMMXWUPXJT-FMJZPMBPSA-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 triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Fatty alcohol ester
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Organic oxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.9	ChemAxon
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	191.71 m³·mol⁻¹	ChemAxon
Polarizability	80.28 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

162994090

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6e,10s,11s,14s,15r,18e)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-6,18,22-trien-11-yl acetate (NP0298316)

MOL for NP0298316 ((6e,10s,11s,14s,15r,18e)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-6,18,22-trien-11-yl acetate)

3D MOL for NP0298316 ((6e,10s,11s,14s,15r,18e)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-6,18,22-trien-11-yl acetate)

3D SDF for NP0298316 ((6e,10s,11s,14s,15r,18e)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-6,18,22-trien-11-yl acetate)

3D-SDF for NP0298316 ((6e,10s,11s,14s,15r,18e)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-6,18,22-trien-11-yl acetate)

PDB for NP0298316 ((6e,10s,11s,14s,15r,18e)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-6,18,22-trien-11-yl acetate)

3D PDB for NP0298316 ((6e,10s,11s,14s,15r,18e)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-6,18,22-trien-11-yl acetate)

SMILES for NP0298316 ((6e,10s,11s,14s,15r,18e)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-6,18,22-trien-11-yl acetate)

INCHI for NP0298316 ((6e,10s,11s,14s,15r,18e)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-6,18,22-trien-11-yl acetate)

Structure for NP0298316 ((6e,10s,11s,14s,15r,18e)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-6,18,22-trien-11-yl acetate)

3D Structure for NP0298316 ((6e,10s,11s,14s,15r,18e)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-6,18,22-trien-11-yl acetate)