NP-MRD: Showing NP-Card for (2e,4e,7e,9r)-10-[(4s,4as,6r,8s,8ar)-4-{[(2r)-1,2-dihydroxy-2-[(2r,5r,6r)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoic acid (NP0196941)

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Record Information

Version

2.0

Created at

2022-09-04 15:07:08 UTC

Updated at

2022-09-04 15:07:08 UTC

NP-MRD ID

NP0196941

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,4e,7e,9r)-10-[(4s,4as,6r,8s,8ar)-4-{[(2r)-1,2-dihydroxy-2-[(2r,5r,6r)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoic acid

Description

(2E,4E,7E,9R)-10-[(4S,4aS,6R,8S,8aR)-4-{[(2R)-1,2-dihydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoic acid belongs to the class of organic compounds known as pyranodioxins. These are polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring. Based on a literature review very few articles have been published on (2E,4E,7E,9R)-10-[(4S,4aS,6R,8S,8aR)-4-{[(2R)-1,2-dihydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217072D          

 44 46  0  0  1  0            999 V2000
   -3.3020    3.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    3.1070    0.0000 C   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
   -0.8986    3.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  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
    1.4289   -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  2  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
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    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7111    1.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236    1.5565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8057    0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539    2.1885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8663    2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  4  7  1  6  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  4  0  0  0
  9 11  2  0  0  0  0
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 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
  4 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END

     RDKit          3D

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   -8.6406   -1.3939    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5327   -0.9082   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5209   -1.9978   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2914   -1.2502   -1.2727 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.8646   -1.0933   -3.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484   -2.2853   -1.4947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0788   -3.0324   -0.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848   -1.5538   -1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265   -0.8350   -2.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -1.4989   -0.9274 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1295   -1.8652    1.5805 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3648   -0.6940   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1901    0.5266   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    1.6984   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4433    2.8574   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    3.8874   -1.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479    4.1171   -3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5298    1.3323    1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    1.6789   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042217072D          

 44 46  0  0  1  0            999 V2000
   -3.3020    3.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    3.1070    0.0000 C   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
   -0.8986    3.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  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
    1.4289   -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  2  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
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    2.9559   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    1.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236    1.5565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8057    0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539    2.1885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8663    2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  4  7  1  6  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  4  0  0  0
  9 11  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 21 32  1  6  0  0  0
 32 33  1  0  0  0  0
 19 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
  4 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0196941

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H](C[C@H]1O[C@@H]2[C@H](OCO[C@@H]2[C@@H](OC)C1(C)C)N=C(O)[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)\C=C\C\C=C\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H49NO11/c1-19-17-32(40-8,44-21(3)20(19)2)27(36)29(37)33-30-26-25(41-18-42-30)28(39-7)31(4,5)23(43-26)16-22(38-6)14-12-10-9-11-13-15-24(34)35/h9,11-15,20-23,25-28,30,36H,1,10,16-18H2,2-8H3,(H,33,37)(H,34,35)/b11-9+,14-12+,15-13+/t20-,21-,22+,23-,25+,26+,27-,28-,30+,32-/m1/s1

> <INCHI_KEY>
PSOMSXIQCPHRCJ-KEMHIJOPSA-N

> <FORMULA>
C32H49NO11

> <MOLECULAR_WEIGHT>
623.74

> <EXACT_MASS>
623.330561402

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.8758506906656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,7E,9R)-10-[(4S,4aS,6R,8S,8aR)-4-{[(2R)-1,2-dihydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoic acid

> <JCHEM_LOGP>
4.121389697666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.56222860708682

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8155287803825284

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5380983893106022

> <JCHEM_POLAR_SURFACE_AREA>
154.73

> <JCHEM_REFRACTIVITY>
163.1171

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,7E,9R)-10-[(4S,4aS,6R,8S,8aR)-4-{[(2R)-1,2-dihydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoic acid

> <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      -6.164   6.712   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.174   5.532   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.657   5.800   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.677   5.800   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.204   7.247   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.518  -2.043   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.528  -3.757   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.194   3.173   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.711   2.905   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.237   1.458   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.701   4.085   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.217   3.818   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   40                                             
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   37                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   34                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   21   33                                                       
CONECT   33   32                                                            
CONECT   34   19   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   16   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40    4   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    2   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Value	Source
(2E,4E,7E,9R)-10-[(4S,4AS,6R,8S,8ar)-4-{[(2R)-1,2-dihydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-D][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoate	Generator

Chemical Formula

C₃₂H₄₉NO₁₁

Average Mass

623.7400 Da

Monoisotopic Mass

623.33056 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H](C[C@H]1O[C@@H]2[C@H](OCO[C@@H]2[C@@H](OC)C1(C)C)N=C(O)[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)\C=C\C\C=C\C=C\C(O)=O

InChI Identifier

InChI=1S/C32H49NO11/c1-19-17-32(40-8,44-21(3)20(19)2)27(36)29(37)33-30-26-25(41-18-42-30)28(39-7)31(4,5)23(43-26)16-22(38-6)14-12-10-9-11-13-15-24(34)35/h9,11-15,20-23,25-28,30,36H,1,10,16-18H2,2-8H3,(H,33,37)(H,34,35)/b11-9+,14-12+,15-13+/t20-,21-,22+,23-,25+,26+,27-,28-,30+,32-/m1/s1

InChI Key

PSOMSXIQCPHRCJ-KEMHIJOPSA-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 pyranodioxins. These are polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyranodioxins

Sub Class

Not Available

Direct Parent

Pyranodioxins

Alternative Parents

Substituents

Pyranodioxin
Medium-chain fatty acid
Amino fatty acid
Ketal
Heterocyclic fatty acid
Hydroxy fatty acid
Meta-dioxane
Monosaccharide
Fatty acyl
Fatty acid
Unsaturated fatty acid
Oxane
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organonitrogen compound
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	4.12	ChemAxon
pKa (Strongest Acidic)	2.82	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	154.73 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	163.12 m³·mol⁻¹	ChemAxon
Polarizability	66.88 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

553060

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

637448

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,4e,7e,9r)-10-[(4s,4as,6r,8s,8ar)-4-{[(2r)-1,2-dihydroxy-2-[(2r,5r,6r)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoic acid (NP0196941)

MOL for NP0196941 ((2e,4e,7e,9r)-10-[(4s,4as,6r,8s,8ar)-4-{[(2r)-1,2-dihydroxy-2-[(2r,5r,6r)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoic acid)

3D MOL for NP0196941 ((2e,4e,7e,9r)-10-[(4s,4as,6r,8s,8ar)-4-{[(2r)-1,2-dihydroxy-2-[(2r,5r,6r)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoic acid)

3D SDF for NP0196941 ((2e,4e,7e,9r)-10-[(4s,4as,6r,8s,8ar)-4-{[(2r)-1,2-dihydroxy-2-[(2r,5r,6r)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoic acid)

3D-SDF for NP0196941 ((2e,4e,7e,9r)-10-[(4s,4as,6r,8s,8ar)-4-{[(2r)-1,2-dihydroxy-2-[(2r,5r,6r)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoic acid)

PDB for NP0196941 ((2e,4e,7e,9r)-10-[(4s,4as,6r,8s,8ar)-4-{[(2r)-1,2-dihydroxy-2-[(2r,5r,6r)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoic acid)

3D PDB for NP0196941 ((2e,4e,7e,9r)-10-[(4s,4as,6r,8s,8ar)-4-{[(2r)-1,2-dihydroxy-2-[(2r,5r,6r)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoic acid)

SMILES for NP0196941 ((2e,4e,7e,9r)-10-[(4s,4as,6r,8s,8ar)-4-{[(2r)-1,2-dihydroxy-2-[(2r,5r,6r)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoic acid)

INCHI for NP0196941 ((2e,4e,7e,9r)-10-[(4s,4as,6r,8s,8ar)-4-{[(2r)-1,2-dihydroxy-2-[(2r,5r,6r)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoic acid)

Structure for NP0196941 ((2e,4e,7e,9r)-10-[(4s,4as,6r,8s,8ar)-4-{[(2r)-1,2-dihydroxy-2-[(2r,5r,6r)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoic acid)

3D Structure for NP0196941 ((2e,4e,7e,9r)-10-[(4s,4as,6r,8s,8ar)-4-{[(2r)-1,2-dihydroxy-2-[(2r,5r,6r)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoic acid)