NP-MRD: Showing NP-Card for 17-Beta-Estradiol-3,17-beta-sulfate (NP0338667)

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Record Information

Version

2.0

Created at

2024-09-11 16:51:01 UTC

Updated at

2024-09-11 16:51:01 UTC

NP-MRD ID

NP0338667

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-Beta-Estradiol-3,17-beta-sulfate

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262319232D          

 31 34  0  0  0  0            999 V2000
   -2.5634    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    1.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1345   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    0.7661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4200    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    2.2586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2945    2.0036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2945    1.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0791    0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    1.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    3.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068   -0.0589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    3.2147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    4.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    2.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379    3.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  0  0  0  0
  7 18  1  6  0  0  0
 10 19  1  1  0  0  0
 15 20  1  6  0  0  0
 14 21  1  1  0  0  0
 13 22  1  1  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END


  Mrv2104 05262319232D          

 31 34  0  0  0  0            999 V2000
   -2.5634    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    1.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1345   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    0.7661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4200    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    2.2586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2945    2.0036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2945    1.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0791    0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    1.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    3.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068   -0.0589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    3.2147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    4.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    2.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379    3.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  0  0  0  0
  7 18  1  6  0  0  0
 10 19  1  1  0  0  0
 15 20  1  6  0  0  0
 14 21  1  1  0  0  0
 13 22  1  1  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338667

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/s2

> <INCHI_KEY>
VPLAJGAMHNQZIY-DHLOKXGANA-N

> <FORMULA>
C18H24O8S2

> <MOLECULAR_WEIGHT>
432.5

> <EXACT_MASS>
432.091260081

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.24446145045213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,3aS,3bR,9bS,11aS)-11a-methyl-7-(sulfooxy)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
3.3251737500000007

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.230682297387291

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.923712029108173

> <JCHEM_POLAR_SURFACE_AREA>
127.2

> <JCHEM_REFRACTIVITY>
99.88829999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
estradiol disulfate

> <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      -4.785   2.200   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.119   1.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.119  -0.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.785  -0.880   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.451  -0.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.451   1.430   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.118   2.200   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.118  -0.880   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.784  -0.110   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.784   1.430   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.784   4.510   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.118   3.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.014   4.216   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.550   3.740   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.550   2.200   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.014   1.724   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.919   2.970   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      -2.118   0.660   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      -0.784   2.970   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       0.550   0.660   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       0.550   5.280   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.490   5.681   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.452  -0.880   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0      -8.786  -0.110   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0     -10.230   0.605   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.071   1.375   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -9.611  -1.595   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0       3.997   6.001   0.000  0.00  0.00           S+0
HETATM   29  O   UNK     0       3.757   7.685   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.202   4.416   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.484   6.399   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10   12   18                                             
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   15    7   19                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   17   22                                                  
CONECT   14   11   13   15   21                                             
CONECT   15   10   16   14   20                                             
CONECT   16   15   17                                                       
CONECT   17   13   16                                                       
CONECT   18    7                                                            
CONECT   19   10                                                            
CONECT   20   15                                                            
CONECT   21   14                                                            
CONECT   22   13   28                                                       
CONECT   23    3   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   22   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₄O₈S₂

Average Mass

432.5000 Da

Monoisotopic Mass

432.09126 Da

IUPAC Name

[(1S,3aS,3bR,9bS,11aS)-11a-methyl-7-(sulfooxy)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxidanesulfonic acid

Traditional Name

estradiol disulfate

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H]

InChI Identifier

InChI=1/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/s2

InChI Key

VPLAJGAMHNQZIY-DHLOKXGANA-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	3.33	ChemAxon
pKa (Strongest Acidic)	-1.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.89 m³·mol⁻¹	ChemAxon
Polarizability	43.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for 17-Beta-Estradiol-3,17-beta-sulfate (NP0338667)

MOL for NP0338667 (17-Beta-Estradiol-3,17-beta-sulfate)

3D MOL for NP0338667 (17-Beta-Estradiol-3,17-beta-sulfate)

3D SDF for NP0338667 (17-Beta-Estradiol-3,17-beta-sulfate)

3D-SDF for NP0338667 (17-Beta-Estradiol-3,17-beta-sulfate)

PDB for NP0338667 (17-Beta-Estradiol-3,17-beta-sulfate)

3D PDB for NP0338667 (17-Beta-Estradiol-3,17-beta-sulfate)

SMILES for NP0338667 (17-Beta-Estradiol-3,17-beta-sulfate)

INCHI for NP0338667 (17-Beta-Estradiol-3,17-beta-sulfate)

Structure for NP0338667 (17-Beta-Estradiol-3,17-beta-sulfate)

3D Structure for NP0338667 (17-Beta-Estradiol-3,17-beta-sulfate)