NP-MRD: Showing NP-Card for 7-[20-(hexa-3,5-dien-1-yl)-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal (NP0227058)

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Record Information

Version

2.0

Created at

2022-09-06 06:16:49 UTC

Updated at

2022-09-06 06:16:50 UTC

NP-MRD ID

NP0227058

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-[20-(hexa-3,5-dien-1-yl)-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal

Description

7-[20-(Hexa-3,5-dien-1-yl)-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]Pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. 7-[20-(hexa-3,5-dien-1-yl)-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal is found in Karenia brevis. 7-[20-(Hexa-3,5-dien-1-yl)-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]Pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004201503252D          

 47 51  0  0  0  0            999 V2000
   -1.3566   -4.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988   -4.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -4.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -5.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -5.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283   -5.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469   -5.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -5.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -5.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -5.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752   -4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813   -4.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5211   -5.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865   -4.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235   -5.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127   -5.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2524   -6.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9387   -5.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6783   -6.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7317   -7.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4713   -7.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5247   -8.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -6.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601   -6.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947   -7.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886   -7.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -6.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788   -7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302   -7.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199   -6.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -7.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452   -7.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -6.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -6.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028   -6.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064   -6.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642   -5.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -5.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453   -4.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686   -5.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264   -4.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -3.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6497   -4.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1075   -3.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2962   -4.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0151   -5.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  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  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 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
  8 27  1  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
  6 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
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  4  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  2  0  0  0  0
 44 45  1  4  0  0  0
 45 46  2  0  0  0  0
 43 47  1  0  0  0  0
M  END


  Mrv1533004201503252D          

 47 51  0  0  0  0            999 V2000
   -1.3566   -4.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988   -4.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -4.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -5.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -5.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283   -5.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469   -5.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -5.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -5.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -5.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752   -4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813   -4.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5211   -5.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865   -4.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235   -5.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127   -5.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2524   -6.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9387   -5.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6783   -6.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7317   -7.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4713   -7.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5247   -8.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -6.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601   -6.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947   -7.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886   -7.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -6.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788   -7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302   -7.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199   -6.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -7.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452   -7.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -6.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -6.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028   -6.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064   -6.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642   -5.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -5.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453   -4.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686   -5.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264   -4.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -3.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6497   -4.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1075   -3.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2962   -4.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0151   -5.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  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  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 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
  8 27  1  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
  6 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
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  4  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  2  0  0  0  0
 44 45  1  4  0  0  0
 45 46  2  0  0  0  0
 43 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227058

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2OC3CC4OC5CCC(C)(O)C(CCC=CC=C)OC5CCC4(C)OC3C(O)CC2(C)OC1CCC=C(C)C(C)=CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O8/c1-8-9-10-11-15-33-37(5,42)19-16-30-31(43-33)17-20-38(6)35(44-30)23-32-36(47-38)28(41)24-39(7)34(45-32)22-27(4)29(46-39)14-12-13-25(2)26(3)18-21-40/h8-10,13,18,21,27-36,41-42H,1,11-12,14-17,19-20,22-24H2,2-7H3

> <INCHI_KEY>
JPBOABGEVHVPNM-UHFFFAOYSA-N

> <FORMULA>
C39H60O8

> <MOLECULAR_WEIGHT>
656.901

> <EXACT_MASS>
656.428818892

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
78.40949305310114

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[20-(hexa-3,5-dien-1-yl)-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
5.212248440666668

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.335921891112328

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.733204854323194

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2136923388149254

> <JCHEM_POLAR_SURFACE_AREA>
103.68

> <JCHEM_REFRACTIVITY>
185.24430000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[20-(hexa-3,5-dien-1-yl)-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -2.532  -7.796   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.678  -9.078   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.141  -8.978   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.714 -10.259   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.218  -9.932   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.413 -10.904   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.754 -10.147   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.080 -10.931   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.294  -9.983   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.791 -10.341   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.474  -8.960   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.978  -8.633   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.173  -9.605   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.855  -8.224   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.671  -9.963   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.157 -11.145   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.538 -11.827   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.819 -10.972   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.200 -11.654   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.299 -13.191   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.680 -13.873   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.779 -15.410   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.943 -12.093   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.446 -11.735   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.763 -13.116   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.259 -13.443   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.064 -12.471   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.934 -14.005   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.723 -13.227   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.397 -12.444   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.184 -13.392   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.511 -14.897   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.686 -13.034   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.032 -11.640   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.752 -12.966   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.505 -11.739   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.360 -10.458   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.897 -10.558   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.751  -9.277   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.288  -9.376   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.143  -8.095   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.460  -6.714   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.679  -8.195   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.534  -6.914   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.071  -7.013   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -11.753  -8.394   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.362  -9.575   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   30                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   27                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   16   24                                                       
CONECT   24   23   10   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    8   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29    6   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33    4   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36    2   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   47                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   43                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₀O₈

Average Mass

656.9010 Da

Monoisotopic Mass

656.42882 Da

IUPAC Name

7-[20-(hexa-3,5-dien-1-yl)-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal

Traditional Name

7-[20-(hexa-3,5-dien-1-yl)-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal

CAS Registry Number

Not Available

SMILES

CC1CC2OC3CC4OC5CCC(C)(O)C(CCC=CC=C)OC5CCC4(C)OC3C(O)CC2(C)OC1CCC=C(C)C(C)=CC=O

InChI Identifier

InChI=1S/C39H60O8/c1-8-9-10-11-15-33-37(5,42)19-16-30-31(43-33)17-20-38(6)35(44-30)23-32-36(47-38)28(41)24-39(7)34(45-32)22-27(4)29(46-39)14-12-13-25(2)26(3)18-21-40/h8-10,13,18,21,27-36,41-42H,1,11-12,14-17,19-20,22-24H2,2-7H3

InChI Key

JPBOABGEVHVPNM-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

Species Name	Source	Reference
Karenia brevis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Oxane
Monosaccharide
Alpha,beta-unsaturated aldehyde
Enal
Tertiary alcohol
Secondary alcohol
Dialkyl ether
Oxacycle
Ether
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aldehyde
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	6.01	ALOGPS
logP	5.21	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.73	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	185.24 m³·mol⁻¹	ChemAxon
Polarizability	78.41 Å³	ChemAxon
Number of Rings	5	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

72759643

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-[20-(hexa-3,5-dien-1-yl)-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal (NP0227058)

MOL for NP0227058 (7-[20-(hexa-3,5-dien-1-yl)-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal)

3D MOL for NP0227058 (7-[20-(hexa-3,5-dien-1-yl)-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal)

3D SDF for NP0227058 (7-[20-(hexa-3,5-dien-1-yl)-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal)

3D-SDF for NP0227058 (7-[20-(hexa-3,5-dien-1-yl)-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal)

PDB for NP0227058 (7-[20-(hexa-3,5-dien-1-yl)-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal)

3D PDB for NP0227058 (7-[20-(hexa-3,5-dien-1-yl)-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal)

SMILES for NP0227058 (7-[20-(hexa-3,5-dien-1-yl)-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal)

INCHI for NP0227058 (7-[20-(hexa-3,5-dien-1-yl)-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal)

Structure for NP0227058 (7-[20-(hexa-3,5-dien-1-yl)-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal)

3D Structure for NP0227058 (7-[20-(hexa-3,5-dien-1-yl)-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.0³,¹³.0⁵,¹⁰.0¹⁸,²⁴]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienal)