NP-MRD: Showing NP-Card for (1r,4s,5s,7r,10r,11s,14r,16e,18e,21r,22r,23s,24s)-7,23-dihydroxy-11-isopropyl-4,10,14,16,22,24-hexamethyl-12,25,26-trioxatricyclo[19.3.1.1¹,⁵]hexacosa-2,16,18-triene-9,13-dione (NP0214906)

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Record Information

Version

2.0

Created at

2022-09-05 14:20:04 UTC

Updated at

2022-09-05 14:20:05 UTC

NP-MRD ID

NP0214906

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4s,5s,7r,10r,11s,14r,16e,18e,21r,22r,23s,24s)-7,23-dihydroxy-11-isopropyl-4,10,14,16,22,24-hexamethyl-12,25,26-trioxatricyclo[19.3.1.1¹,⁵]hexacosa-2,16,18-triene-9,13-dione

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052216202D          

 39 41  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309052216202D          

 39 41  0  0  1  0            999 V2000
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    6.8178    6.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292    5.7802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9232    6.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3563    5.3555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8813    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5926    6.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6949    5.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9075    4.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2340    3.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343    4.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    3.1331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1300    3.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1214    2.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291    3.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    1.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4483    0.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125    2.0434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5341    2.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654    2.2475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8787    3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
  2 32  1  0  0  0  0
 14 33  1  6  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0214906

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1OC(=O)[C@H](C)C\C(C)=C/C=C\C[C@H]2O[C@@]3(O[C@@H](C[C@@H](O)CC(=O)[C@@H]1C)[C@@H](C)C=C3)[C@@H](C)[C@@H](O)[C@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O7/c1-18(2)30-22(6)26(34)16-25(33)17-28-20(4)13-14-32(39-28)24(8)29(35)23(7)27(38-32)12-10-9-11-19(3)15-21(5)31(36)37-30/h9-11,13-14,18,20-25,27-30,33,35H,12,15-17H2,1-8H3/b10-9-,19-11-/t20-,21+,22-,23-,24-,25-,27+,28-,29-,30-,32-/m0/s1

> <INCHI_KEY>
SQKCNIXFLDZYJK-QCVUHMSQSA-N

> <FORMULA>
C32H50O7

> <MOLECULAR_WEIGHT>
546.745

> <EXACT_MASS>
546.35565395

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
61.683921469197415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-(propan-2-yl)-12,25,26-trioxatricyclo[19.3.1.1^{1,5}]hexacosa-2,16,18-triene-9,13-dione

> <JCHEM_LOGP>
5.843039785666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.09494868800179

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.338508901863516

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7992604295359422

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
153.8631

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-11-isopropyl-4,10,14,16,22,24-hexamethyl-12,25,26-trioxatricyclo[19.3.1.1^{1,5}]hexacosa-2,16,18-triene-9,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      17.420   2.029   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.236   3.013   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.079   1.993   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.656   1.371   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.096   1.222   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.580   1.689   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.428   2.872   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.057   2.308   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.314   4.274   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.802   4.896   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.334   6.360   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.414   7.466   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.913   8.922   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.966   7.256   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.646   8.785   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.674  10.091   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.676  11.263   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.093  10.879   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.682  11.106   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.727  12.645   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.241  10.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.790  12.229   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.598   9.997   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.578  11.185   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.040  12.627   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.097  10.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.627   8.824   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      17.237   7.393   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.731   7.767   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      17.373   5.849   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.909   5.743   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.027   4.340   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.268   5.663   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.652   2.464   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.437   0.940   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.557   3.814   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.597   5.354   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.522   4.195   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.107   5.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   38                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   33   34                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   33                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    2                                                       
CONECT   33   14    9                                                       
CONECT   34    9   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    7   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₀O₇

Average Mass

546.7450 Da

Monoisotopic Mass

546.35565 Da

IUPAC Name

(1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-(propan-2-yl)-12,25,26-trioxatricyclo[19.3.1.1^{1,5}]hexacosa-2,16,18-triene-9,13-dione

Traditional Name

(1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-11-isopropyl-4,10,14,16,22,24-hexamethyl-12,25,26-trioxatricyclo[19.3.1.1^{1,5}]hexacosa-2,16,18-triene-9,13-dione

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1OC(=O)[C@H](C)C\C(C)=C/C=C\C[C@H]2O[C@@]3(O[C@@H](C[C@@H](O)CC(=O)[C@@H]1C)[C@@H](C)C=C3)[C@@H](C)[C@@H](O)[C@H]2C

InChI Identifier

InChI=1S/C32H50O7/c1-18(2)30-22(6)26(34)16-25(33)17-28-20(4)13-14-32(39-28)24(8)29(35)23(7)27(38-32)12-10-9-11-19(3)15-21(5)31(36)37-30/h9-11,13-14,18,20-25,27-30,33,35H,12,15-17H2,1-8H3/b10-9-,19-11-/t20-,21+,22-,23-,24-,25-,27+,28-,29-,30-,32-/m0/s1

InChI Key

SQKCNIXFLDZYJK-QCVUHMSQSA-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

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	5.84	ChemAxon
pKa (Strongest Acidic)	14.34	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	153.86 m³·mol⁻¹	ChemAxon
Polarizability	61.68 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	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,4s,5s,7r,10r,11s,14r,16e,18e,21r,22r,23s,24s)-7,23-dihydroxy-11-isopropyl-4,10,14,16,22,24-hexamethyl-12,25,26-trioxatricyclo[19.3.1.1¹,⁵]hexacosa-2,16,18-triene-9,13-dione (NP0214906)

MOL for NP0214906 ((1r,4s,5s,7r,10r,11s,14r,16e,18e,21r,22r,23s,24s)-7,23-dihydroxy-11-isopropyl-4,10,14,16,22,24-hexamethyl-12,25,26-trioxatricyclo[19.3.1.1¹,⁵]hexacosa-2,16,18-triene-9,13-dione)

3D MOL for NP0214906 ((1r,4s,5s,7r,10r,11s,14r,16e,18e,21r,22r,23s,24s)-7,23-dihydroxy-11-isopropyl-4,10,14,16,22,24-hexamethyl-12,25,26-trioxatricyclo[19.3.1.1¹,⁵]hexacosa-2,16,18-triene-9,13-dione)

3D SDF for NP0214906 ((1r,4s,5s,7r,10r,11s,14r,16e,18e,21r,22r,23s,24s)-7,23-dihydroxy-11-isopropyl-4,10,14,16,22,24-hexamethyl-12,25,26-trioxatricyclo[19.3.1.1¹,⁵]hexacosa-2,16,18-triene-9,13-dione)

3D-SDF for NP0214906 ((1r,4s,5s,7r,10r,11s,14r,16e,18e,21r,22r,23s,24s)-7,23-dihydroxy-11-isopropyl-4,10,14,16,22,24-hexamethyl-12,25,26-trioxatricyclo[19.3.1.1¹,⁵]hexacosa-2,16,18-triene-9,13-dione)

PDB for NP0214906 ((1r,4s,5s,7r,10r,11s,14r,16e,18e,21r,22r,23s,24s)-7,23-dihydroxy-11-isopropyl-4,10,14,16,22,24-hexamethyl-12,25,26-trioxatricyclo[19.3.1.1¹,⁵]hexacosa-2,16,18-triene-9,13-dione)

3D PDB for NP0214906 ((1r,4s,5s,7r,10r,11s,14r,16e,18e,21r,22r,23s,24s)-7,23-dihydroxy-11-isopropyl-4,10,14,16,22,24-hexamethyl-12,25,26-trioxatricyclo[19.3.1.1¹,⁵]hexacosa-2,16,18-triene-9,13-dione)

SMILES for NP0214906 ((1r,4s,5s,7r,10r,11s,14r,16e,18e,21r,22r,23s,24s)-7,23-dihydroxy-11-isopropyl-4,10,14,16,22,24-hexamethyl-12,25,26-trioxatricyclo[19.3.1.1¹,⁵]hexacosa-2,16,18-triene-9,13-dione)

INCHI for NP0214906 ((1r,4s,5s,7r,10r,11s,14r,16e,18e,21r,22r,23s,24s)-7,23-dihydroxy-11-isopropyl-4,10,14,16,22,24-hexamethyl-12,25,26-trioxatricyclo[19.3.1.1¹,⁵]hexacosa-2,16,18-triene-9,13-dione)

Structure for NP0214906 ((1r,4s,5s,7r,10r,11s,14r,16e,18e,21r,22r,23s,24s)-7,23-dihydroxy-11-isopropyl-4,10,14,16,22,24-hexamethyl-12,25,26-trioxatricyclo[19.3.1.1¹,⁵]hexacosa-2,16,18-triene-9,13-dione)

3D Structure for NP0214906 ((1r,4s,5s,7r,10r,11s,14r,16e,18e,21r,22r,23s,24s)-7,23-dihydroxy-11-isopropyl-4,10,14,16,22,24-hexamethyl-12,25,26-trioxatricyclo[19.3.1.1¹,⁵]hexacosa-2,16,18-triene-9,13-dione)