NP-MRD: Showing NP-Card for {6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetic acid (NP0145409)

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Record Information

Version

2.0

Created at

2022-09-02 00:36:11 UTC

Updated at

2022-09-02 00:36:12 UTC

NP-MRD ID

NP0145409

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetic acid

Description

2-{6-[5-(5-{[4-(Acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetic acid belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. Based on a literature review very few articles have been published on 2-{6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022202362D          

 39 40  0  0  0  0            999 V2000
   -3.5724    1.2375    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 O   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
   -2.1434   -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  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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   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
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -9.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -9.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098  -10.4822    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 O   0  0  0  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   -4.1250    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

     RDKit          3D

 81 82  0  0  0  0  0  0  0  0999 V2000
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    8.9562    1.9503   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0853    0.4130   -1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300   -0.0251   -0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1803    0.4257    1.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553   -0.5142    0.8141 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -1.0510   -0.1471 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6062    0.0463   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -0.1475   -0.9221 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4594    0.5935    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1744   -2.6672    0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5121    0.0546   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9409    1.4762   -0.0768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7296    1.5307    1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7571    1.8760   -1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1546    0.7744   -1.4573 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244    2.3480   -0.0219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9656    3.3295    0.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -2.4133   -0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189   -2.0105    0.5824 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1325   -1.5543    1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0039   -1.6718    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2540   -0.7158    2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9895   -1.9770    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7180    1.6051    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0476    1.5264   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9634    2.0694   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2807    0.3384   -2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756   -0.4178   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9278   -1.6172   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7811    1.0122   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
  5  7  1  0
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  1 40  1  0
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  7 47  1  0
  8 48  1  0
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 38 78  1  1
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 39 80  1  0
 39 81  1  0
M  END


  Mrv1652309022202362D          

 39 40  0  0  0  0            999 V2000
   -3.5724    1.2375    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 O   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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -9.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -9.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098  -10.4822    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 O   0  0  0  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   -4.1250    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0145409

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(OC(C)=O)C=CC(O)=NC1CC(C)C(CC=C(C)C=CC2OC(CC(O)=O)CC(O)(CCl)C2O)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C28H42ClNO9/c1-16(7-10-24-27(35)28(36,15-29)14-21(39-24)13-26(33)34)6-9-23-17(2)12-22(19(4)38-23)30-25(32)11-8-18(3)37-20(5)31/h6-8,10-11,17-19,21-24,27,35-36H,9,12-15H2,1-5H3,(H,30,32)(H,33,34)

> <INCHI_KEY>
GAXKYFBEYVVCBB-UHFFFAOYSA-N

> <FORMULA>
C28H42ClNO9

> <MOLECULAR_WEIGHT>
572.09

> <EXACT_MASS>
571.2548096

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
61.46384288379869

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetic acid

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
1.9461629602644626

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.370048420062059

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.953506270312243

> <JCHEM_PKA_STRONGEST_BASIC>
4.568619836225473

> <JCHEM_POLAR_SURFACE_AREA>
155.10999999999999

> <JCHEM_REFRACTIVITY>
147.26219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -7.700   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  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.325 -18.120   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.345 -18.120   0.000  0.00  0.00           C+0
HETATM   34 Cl   UNK     0       4.872 -19.567   0.000  0.00  0.00          Cl+0
HETATM   35  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   38                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   37                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31                                                       
CONECT   31   30   32   33   35                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   31   23   36                                                  
CONECT   36   35                                                            
CONECT   37   16   38                                                       
CONECT   38   37   12   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

View in JSmol

Synonyms

Value	Source
2-{6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetate	Generator

Chemical Formula

C₂₈H₄₂ClNO₉

Average Mass

572.0900 Da

Monoisotopic Mass

571.25481 Da

IUPAC Name

2-{6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetic acid

Traditional Name

{6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetic acid

CAS Registry Number

Not Available

SMILES

CC(OC(C)=O)C=CC(O)=NC1CC(C)C(CC=C(C)C=CC2OC(CC(O)=O)CC(O)(CCl)C2O)OC1C

InChI Identifier

InChI=1S/C28H42ClNO9/c1-16(7-10-24-27(35)28(36,15-29)14-21(39-24)13-26(33)34)6-9-23-17(2)12-22(19(4)38-23)30-25(32)11-8-18(3)37-20(5)31/h6-8,10-11,17-19,21-24,27,35-36H,9,12-15H2,1-5H3,(H,30,32)(H,33,34)

InChI Key

GAXKYFBEYVVCBB-UHFFFAOYSA-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 c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Tertiary alcohol
1,2-diol
Carboxylic acid ester
Chlorohydrin
Halohydrin
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxacycle
Ether
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Alkyl chloride
Organic oxide
Hydrocarbon derivative
Alkyl halide
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Alcohol
Organohalogen compound
Organochloride
Organonitrogen 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	3.01	ALOGPS
logP	1.95	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	4.57	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	155.11 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	147.26 m³·mol⁻¹	ChemAxon
Polarizability	61.46 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

78144697

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetic acid (NP0145409)

MOL for NP0145409 ({6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetic acid)

3D MOL for NP0145409 ({6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetic acid)

3D SDF for NP0145409 ({6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetic acid)

3D-SDF for NP0145409 ({6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetic acid)

PDB for NP0145409 ({6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetic acid)

3D PDB for NP0145409 ({6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetic acid)

SMILES for NP0145409 ({6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetic acid)

INCHI for NP0145409 ({6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetic acid)

Structure for NP0145409 ({6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetic acid)

3D Structure for NP0145409 ({6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetic acid)