NP-MRD: Showing NP-Card for (3e)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one (NP0145459)

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Record Information

Version

2.0

Created at

2022-09-02 00:39:41 UTC

Updated at

2022-09-02 00:39:41 UTC

NP-MRD ID

NP0145459

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one

Description

(3e)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one is found in Okeania hirsuta.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022202392D          

 55 55  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309022202392D          

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 54 55  1  0  0  0  0
  2 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0145459

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C1=C/C(=O)OC(CC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CC(O)CCC1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H84O11/c1-32-13-5-26-39(51)30-40(52)27-11-24-37(49)22-9-20-35(47)18-7-16-33(45)14-6-15-34(46)17-8-19-36(48)21-10-23-38(50)25-12-28-41(53)31-42(44(2,3)4)55-43(54)29-32/h29,33-42,45-53H,5-28,30-31H2,1-4H3/b32-29+

> <INCHI_KEY>
KOLKKRHAEDKYEF-UUDCSCGESA-N

> <FORMULA>
C44H84O11

> <MOLECULAR_WEIGHT>
789.145

> <EXACT_MASS>
788.601363525

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
92.68920757196999

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
5.239989016333333

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.20803496127289

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.699976005216168

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5759016114127083

> <JCHEM_POLAR_SURFACE_AREA>
208.36999999999998

> <JCHEM_REFRACTIVITY>
219.46919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one

> <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      12.710   9.043   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  10.412   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.835  11.708   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.373  11.636   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.205  12.932   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      15.080  10.267   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.248   8.971   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.786   8.899   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.325   8.827   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.714   7.361   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.859  10.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.955   7.603   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.123   6.307   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.585   6.379   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.830   4.938   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.998   3.642   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.705   2.274   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.873   0.978   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.335   1.050   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.580  -0.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.748  -1.687   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.455  -3.055   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.623  -4.351   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.085  -4.279   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.330  -5.719   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.498  -7.015   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.205  -8.384   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.373  -9.680   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.835  -9.608   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.080 -11.048   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.248 -12.344   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.710 -12.272   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.003 -10.904   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.172 -12.200   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.465 -10.832   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.758  -9.463   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.590  -8.167   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.883  -6.799   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.345  -6.727   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.715  -5.503   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.008  -4.134   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.840  -2.838   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.133  -1.470   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.595  -1.398   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.965  -0.174   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.258   1.194   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.090   2.491   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.383   3.859   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.845   3.931   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.215   5.155   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.508   6.523   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.970   6.595   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      10.340   7.819   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.633   9.188   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.465  10.484   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   55                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    7   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54    2                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₈₄O₁₁

Average Mass

789.1450 Da

Monoisotopic Mass

788.60136 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C1=C/C(=O)OC(CC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CC(O)CCC1)C(C)(C)C

InChI Identifier

InChI=1S/C44H84O11/c1-32-13-5-26-39(51)30-40(52)27-11-24-37(49)22-9-20-35(47)18-7-16-33(45)14-6-15-34(46)17-8-19-36(48)21-10-23-38(50)25-12-28-41(53)31-42(44(2,3)4)55-43(54)29-32/h29,33-42,45-53H,5-28,30-31H2,1-4H3/b32-29+

InChI Key

KOLKKRHAEDKYEF-UUDCSCGESA-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
Okeania hirsuta	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	3.71	ALOGPS
logS	-5.3	ALOGPS

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3e)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one (NP0145459)

MOL for NP0145459 ((3e)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one)

3D MOL for NP0145459 ((3e)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one)

3D SDF for NP0145459 ((3e)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one)

3D-SDF for NP0145459 ((3e)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one)

PDB for NP0145459 ((3e)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one)

3D PDB for NP0145459 ((3e)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one)

SMILES for NP0145459 ((3e)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one)

INCHI for NP0145459 ((3e)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one)

Structure for NP0145459 ((3e)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one)

3D Structure for NP0145459 ((3e)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one)