NP-MRD: Showing NP-Card for Polysorbate 60 (NP0338585)

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Record Information

Version

2.0

Created at

2024-09-11 16:12:31 UTC

Updated at

2024-09-11 16:12:31 UTC

NP-MRD ID

NP0338585

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polysorbate 60

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262318442D          

 30 30  0  0  0  0            999 V2000
   -2.1719   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8273   10.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288   12.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0069   10.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8572   11.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4383    8.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   10.2509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8508    9.5608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6872    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451    9.8384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2988   10.1739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1629   11.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4157   12.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   11.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    9.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713    9.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703   10.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   10.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    9.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21 18  1  6  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 18 25  1  1  0  0  0
 26 20  2  0  0  0  0
 27 14  1  0  0  0  0
 19 27  1  1  0  0  0
 28 15  1  0  0  0  0
 22 28  1  6  0  0  0
 29 16  1  0  0  0  0
 29 20  1  0  0  0  0
 30 17  1  0  0  0  0
 30 21  1  0  0  0  0
M  END


  Mrv2104 05262318442D          

 30 30  0  0  0  0            999 V2000
   -2.1719   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8273   10.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288   12.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0069   10.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8572   11.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4383    8.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   10.2509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8508    9.5608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6872    9.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451    9.8384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2988   10.1739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1629   11.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4157   12.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   11.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    9.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713    9.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703   10.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   10.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    9.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21 18  1  6  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 18 25  1  1  0  0  0
 26 20  2  0  0  0  0
 27 14  1  0  0  0  0
 19 27  1  1  0  0  0
 28 15  1  0  0  0  0
 22 28  1  6  0  0  0
 29 16  1  0  0  0  0
 29 20  1  0  0  0  0
 30 17  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338585

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OCCO)[C@H]1OCCO

> <INCHI_IDENTIFIER>
InChI=1/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-20(26)29-16-18(25)21-22(28-15-13-24)19(17-30-21)27-14-12-23/h18-19,21-25H,2-17H2,1H3/t18-,19+,21-,22-/s2

> <INCHI_KEY>
CRBBOOXGHMTWOC-XNPSCKHPNA-N

> <FORMULA>
C22H42O8

> <MOLECULAR_WEIGHT>
434.57

> <EXACT_MASS>
434.287968312

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
50.15940707240348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl dodecanoate

> <JCHEM_LOGP>
2.4805129493333324

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.829134209184161

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.298452202675463

> <JCHEM_PKA_STRONGEST_BASIC>
-2.746206270651208

> <JCHEM_POLAR_SURFACE_AREA>
114.68

> <JCHEM_REFRACTIVITY>
112.16789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -4.054  19.135   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.721  18.365   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.387  19.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.053  18.365   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.280  19.135   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.614  18.365   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.948  19.135   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.282  18.365   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.615  19.135   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.949  18.365   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.283  19.135   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.078  19.576   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.854  23.034   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.546  19.415   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.533  21.528   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.284  18.365   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.618  16.513   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.617  19.135   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.388  17.847   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.616  18.365   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.951  18.365   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.358  18.991   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      22.704  20.982   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      15.709  24.065   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.617  20.675   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.616  16.825   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      19.920  18.008   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      17.678  20.498   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      11.950  19.135   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      16.112  16.833   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   20                                                       
CONECT   12   14   23                                                       
CONECT   13   15   24                                                       
CONECT   14   12   27                                                       
CONECT   15   13   28                                                       
CONECT   16   18   29                                                       
CONECT   17   19   30                                                       
CONECT   18   16   21   25                                                  
CONECT   19   17   22   27                                                  
CONECT   20   11   26   29                                                  
CONECT   21   18   22   30                                                  
CONECT   22   19   21   28                                                  
CONECT   23   12                                                            
CONECT   24   13                                                            
CONECT   25   18                                                            
CONECT   26   20                                                            
CONECT   27   14   19                                                       
CONECT   28   15   22                                                       
CONECT   29   16   20                                                       
CONECT   30   17   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₄₂O₈

Average Mass

434.5700 Da

Monoisotopic Mass

434.28797 Da

IUPAC Name

(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl dodecanoate

Traditional Name

(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl dodecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OCCO)[C@H]1OCCO

InChI Identifier

InChI=1/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-20(26)29-16-18(25)21-22(28-15-13-24)19(17-30-21)27-14-12-23/h18-19,21-25H,2-17H2,1H3/t18-,19+,21-,22-/s2

InChI Key

CRBBOOXGHMTWOC-XNPSCKHPNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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	2.48	ChemAxon
pKa (Strongest Acidic)	13.3	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	112.17 m³·mol⁻¹	ChemAxon
Polarizability	50.16 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Polysorbate 60 (NP0338585)

MOL for NP0338585 (Polysorbate 60)

3D MOL for NP0338585 (Polysorbate 60)

3D SDF for NP0338585 (Polysorbate 60)

3D-SDF for NP0338585 (Polysorbate 60)

PDB for NP0338585 (Polysorbate 60)

3D PDB for NP0338585 (Polysorbate 60)

SMILES for NP0338585 (Polysorbate 60)

INCHI for NP0338585 (Polysorbate 60)

Structure for NP0338585 (Polysorbate 60)

3D Structure for NP0338585 (Polysorbate 60)