NP-MRD: Showing NP-Card for (1r,2r,6s,7r,9r,10r,11r,13z,15r,16s,19s,23r)-10,11,16-trihydroxy-2-[(1e,3e,5s)-5-hydroxy-4-methyl-6-methylidenedeca-1,3-dien-1-yl]-7,14,15,19-tetramethyl-12-methylidene-3,26,27-trioxatricyclo[21.2.1.1⁶,⁹]heptacos-13-ene-4,18,21-trione (NP0276693)

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Record Information

Version

1.0

Created at

2022-09-09 00:57:19 UTC

Updated at

2022-09-09 00:57:19 UTC

NP-MRD ID

NP0276693

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,6s,7r,9r,10r,11r,13z,15r,16s,19s,23r)-10,11,16-trihydroxy-2-[(1e,3e,5s)-5-hydroxy-4-methyl-6-methylidenedeca-1,3-dien-1-yl]-7,14,15,19-tetramethyl-12-methylidene-3,26,27-trioxatricyclo[21.2.1.1⁶,⁹]heptacos-13-ene-4,18,21-trione

Description

(1R,2R,6S,7R,9R,10R,11R,13Z,15R,16S,19S,23R)-10,11,16-trihydroxy-2-[(1E,3E,5S)-5-hydroxy-4-methyl-6-methylidenedeca-1,3-dien-1-yl]-7,14,15,19-tetramethyl-12-methylidene-3,26,27-trioxatricyclo[21.2.1.1⁶,⁹]Heptacos-13-ene-4,18,21-trione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on (1R,2R,6S,7R,9R,10R,11R,13Z,15R,16S,19S,23R)-10,11,16-trihydroxy-2-[(1E,3E,5S)-5-hydroxy-4-methyl-6-methylidenedeca-1,3-dien-1-yl]-7,14,15,19-tetramethyl-12-methylidene-3,26,27-trioxatricyclo[21.2.1.1⁶,⁹]Heptacos-13-ene-4,18,21-trione.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092202572D          

 51 53  0  0  1  0            999 V2000
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0052    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2247    2.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8122    3.4715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1477    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0052    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1486    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8719   -1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3871   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7348   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1322   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6171   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3072   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0522   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5165   -1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5675   -1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0548    1.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6423    1.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8618    2.0625    0.0000 O   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  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  6  0  0  0
 21 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 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
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 14 50  1  0  0  0  0
 50 51  1  6  0  0  0
 47 51  1  1  0  0  0
M  END


  Mrv1652309092202572D          

 51 53  0  0  1  0            999 V2000
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0052    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2247    2.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8122    3.4715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1477    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0052    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1486    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8719   -1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3871   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7348   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1322   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6171   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3072   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0522   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5165   -1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5675   -1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0548    1.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6423    1.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8618    2.0625    0.0000 O   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  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  6  0  0  0
 21 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 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
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 14 50  1  0  0  0  0
 50 51  1  6  0  0  0
 47 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0276693

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(=C)[C@H](O)C(\C)=C\C=C\[C@H]1OC(=O)C[C@@H]2O[C@H](C[C@H]2C)[C@H](O)[C@H](O)C(=C)\C=C(C)/[C@@H](C)[C@@H](O)CC(=O)[C@@H](C)CC(=O)C[C@H]2CC[C@H]1O2

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O10/c1-9-10-12-23(2)39(46)24(3)13-11-14-34-35-16-15-31(49-35)20-30(42)18-26(5)32(43)21-33(44)29(8)25(4)17-28(7)40(47)41(48)37-19-27(6)36(50-37)22-38(45)51-34/h11,13-14,17,26-27,29,31,33-37,39-41,44,46-48H,2,7,9-10,12,15-16,18-22H2,1,3-6,8H3/b14-11+,24-13+,25-17-/t26-,27+,29+,31+,33-,34+,35+,36-,37+,39-,40+,41-/m0/s1

> <INCHI_KEY>
RNKCEFQNDOJBLW-XERQRDFISA-N

> <FORMULA>
C41H62O10

> <MOLECULAR_WEIGHT>
714.937

> <EXACT_MASS>
714.434298196

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
80.17228900467242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,6S,7R,9R,10R,11R,13Z,15R,16S,19S,23R)-10,11,16-trihydroxy-2-[(1E,3E,5S)-5-hydroxy-4-methyl-6-methylidenedeca-1,3-dien-1-yl]-7,14,15,19-tetramethyl-12-methylidene-3,26,27-trioxatricyclo[21.2.1.1^{6,9}]heptacos-13-ene-4,18,21-trione

> <JCHEM_LOGP>
4.987227878333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.290590195476693

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.982295463387661

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4083796534930917

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
197.77920000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6S,7R,9R,10R,11R,13Z,15R,16S,19S,23R)-10,11,16-trihydroxy-2-[(1E,3E,5S)-5-hydroxy-4-methyl-6-methylidenedeca-1,3-dien-1-yl]-7,14,15,19-tetramethyl-12-methylidene-3,26,27-trioxatricyclo[21.2.1.1^{6,9}]heptacos-13-ene-4,18,21-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.340   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.674   9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      26.674  10.780   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      28.007   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.341   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.675   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.675   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.008   6.160   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      33.342   6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      34.676   6.160   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      34.676   4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      36.009   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.343   6.160   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      37.343   4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      38.677   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      39.619   5.147   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.849   6.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      39.476   7.887   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.677   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      37.343   1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      40.010   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      41.344   2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      40.010   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      38.677  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.344  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      41.344  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      42.694  -3.051   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      39.923  -3.215   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      38.705  -2.272   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      39.447  -4.680   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      40.352  -5.926   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      37.907  -4.680   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.431  -3.215   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      38.297  -1.942   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      36.009  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.659  -3.051   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      36.009  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      34.676   0.000   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      33.342  -0.770   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      34.676   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.342   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      31.836   1.990   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      31.066   3.323   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.008   4.620   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      33.342   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   50                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23                                                            
CONECT   25   21   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   51                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   14   51                                                  
CONECT   51   50   47                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₂O₁₀

Average Mass

714.9370 Da

Monoisotopic Mass

714.43430 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCC(=C)[C@H](O)C(\C)=C\C=C\[C@H]1OC(=O)C[C@@H]2O[C@H](C[C@H]2C)[C@H](O)[C@H](O)C(=C)\C=C(C)/[C@@H](C)[C@@H](O)CC(=O)[C@@H](C)CC(=O)C[C@H]2CC[C@H]1O2

InChI Identifier

InChI=1S/C41H62O10/c1-9-10-12-23(2)39(46)24(3)13-11-14-34-35-16-15-31(49-35)20-30(42)18-26(5)32(43)21-33(44)29(8)25(4)17-28(7)40(47)41(48)37-19-27(6)36(50-37)22-38(45)51-34/h11,13-14,17,26-27,29,31,33-37,39-41,44,46-48H,2,7,9-10,12,15-16,18-22H2,1,3-6,8H3/b14-11+,24-13+,25-17-/t26-,27+,29+,31+,33-,34+,35+,36-,37+,39-,40+,41-/m0/s1

InChI Key

RNKCEFQNDOJBLW-XERQRDFISA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Fatty alcohol
Fatty acyl
Oxolane
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Carbonyl group
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

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

57522404

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102017397

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,6s,7r,9r,10r,11r,13z,15r,16s,19s,23r)-10,11,16-trihydroxy-2-[(1e,3e,5s)-5-hydroxy-4-methyl-6-methylidenedeca-1,3-dien-1-yl]-7,14,15,19-tetramethyl-12-methylidene-3,26,27-trioxatricyclo[21.2.1.1⁶,⁹]heptacos-13-ene-4,18,21-trione (NP0276693)

MOL for NP0276693 ((1r,2r,6s,7r,9r,10r,11r,13z,15r,16s,19s,23r)-10,11,16-trihydroxy-2-[(1e,3e,5s)-5-hydroxy-4-methyl-6-methylidenedeca-1,3-dien-1-yl]-7,14,15,19-tetramethyl-12-methylidene-3,26,27-trioxatricyclo[21.2.1.1⁶,⁹]heptacos-13-ene-4,18,21-trione)

3D MOL for NP0276693 ((1r,2r,6s,7r,9r,10r,11r,13z,15r,16s,19s,23r)-10,11,16-trihydroxy-2-[(1e,3e,5s)-5-hydroxy-4-methyl-6-methylidenedeca-1,3-dien-1-yl]-7,14,15,19-tetramethyl-12-methylidene-3,26,27-trioxatricyclo[21.2.1.1⁶,⁹]heptacos-13-ene-4,18,21-trione)

3D SDF for NP0276693 ((1r,2r,6s,7r,9r,10r,11r,13z,15r,16s,19s,23r)-10,11,16-trihydroxy-2-[(1e,3e,5s)-5-hydroxy-4-methyl-6-methylidenedeca-1,3-dien-1-yl]-7,14,15,19-tetramethyl-12-methylidene-3,26,27-trioxatricyclo[21.2.1.1⁶,⁹]heptacos-13-ene-4,18,21-trione)

3D-SDF for NP0276693 ((1r,2r,6s,7r,9r,10r,11r,13z,15r,16s,19s,23r)-10,11,16-trihydroxy-2-[(1e,3e,5s)-5-hydroxy-4-methyl-6-methylidenedeca-1,3-dien-1-yl]-7,14,15,19-tetramethyl-12-methylidene-3,26,27-trioxatricyclo[21.2.1.1⁶,⁹]heptacos-13-ene-4,18,21-trione)

PDB for NP0276693 ((1r,2r,6s,7r,9r,10r,11r,13z,15r,16s,19s,23r)-10,11,16-trihydroxy-2-[(1e,3e,5s)-5-hydroxy-4-methyl-6-methylidenedeca-1,3-dien-1-yl]-7,14,15,19-tetramethyl-12-methylidene-3,26,27-trioxatricyclo[21.2.1.1⁶,⁹]heptacos-13-ene-4,18,21-trione)

3D PDB for NP0276693 ((1r,2r,6s,7r,9r,10r,11r,13z,15r,16s,19s,23r)-10,11,16-trihydroxy-2-[(1e,3e,5s)-5-hydroxy-4-methyl-6-methylidenedeca-1,3-dien-1-yl]-7,14,15,19-tetramethyl-12-methylidene-3,26,27-trioxatricyclo[21.2.1.1⁶,⁹]heptacos-13-ene-4,18,21-trione)

SMILES for NP0276693 ((1r,2r,6s,7r,9r,10r,11r,13z,15r,16s,19s,23r)-10,11,16-trihydroxy-2-[(1e,3e,5s)-5-hydroxy-4-methyl-6-methylidenedeca-1,3-dien-1-yl]-7,14,15,19-tetramethyl-12-methylidene-3,26,27-trioxatricyclo[21.2.1.1⁶,⁹]heptacos-13-ene-4,18,21-trione)

INCHI for NP0276693 ((1r,2r,6s,7r,9r,10r,11r,13z,15r,16s,19s,23r)-10,11,16-trihydroxy-2-[(1e,3e,5s)-5-hydroxy-4-methyl-6-methylidenedeca-1,3-dien-1-yl]-7,14,15,19-tetramethyl-12-methylidene-3,26,27-trioxatricyclo[21.2.1.1⁶,⁹]heptacos-13-ene-4,18,21-trione)

Structure for NP0276693 ((1r,2r,6s,7r,9r,10r,11r,13z,15r,16s,19s,23r)-10,11,16-trihydroxy-2-[(1e,3e,5s)-5-hydroxy-4-methyl-6-methylidenedeca-1,3-dien-1-yl]-7,14,15,19-tetramethyl-12-methylidene-3,26,27-trioxatricyclo[21.2.1.1⁶,⁹]heptacos-13-ene-4,18,21-trione)

3D Structure for NP0276693 ((1r,2r,6s,7r,9r,10r,11r,13z,15r,16s,19s,23r)-10,11,16-trihydroxy-2-[(1e,3e,5s)-5-hydroxy-4-methyl-6-methylidenedeca-1,3-dien-1-yl]-7,14,15,19-tetramethyl-12-methylidene-3,26,27-trioxatricyclo[21.2.1.1⁶,⁹]heptacos-13-ene-4,18,21-trione)