NP-MRD: Showing NP-Card for Diphenylemestrin C (NP0332963)

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Record Information

Version

2.0

Created at

2024-05-02 13:40:17 UTC

Updated at

2025-07-25 01:04:04 UTC

NP-MRD ID

NP0332963

Natural Product DOI

https://doi.org/10.57994/2245

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Diphenylemestrin C

Description

Diphenylemestrin C belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review very few articles have been published on Diphenylemestrin C.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01142316172D          

 55 62  0  0  1  0            999 V2000
   -0.5865   -3.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -3.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -1.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -1.2668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0173   -0.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679   -0.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464   -0.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248    1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    1.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -2.0880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2963   -3.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -4.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -4.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -4.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -5.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505   -4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -3.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -2.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -2.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306   -1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553   -1.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487   -1.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933   -3.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0246   -4.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -2.6063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310   -3.8872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915   -4.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -4.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086   -4.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -2.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3997   -2.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519   -0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514   -1.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -0.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -1.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -2.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -1.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
 10 20  2  0  0  0  0
  8 21  1  0  0  0  0
 21  3  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 31 38  1  0  0  0  0
 29 39  2  0  0  0  0
 24 39  1  0  0  0  0
 22 40  1  0  0  0  0
 21 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 22 45  1  0  0  0  0
 45 46  2  0  0  0  0
 42 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 18 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 48 54  1  0  0  0  0
 41 55  2  0  0  0  0
M  END


  Mrv2104 01142316172D          

 55 62  0  0  1  0            999 V2000
   -0.5865   -3.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -3.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -1.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -1.2668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0173   -0.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679   -0.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464   -0.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248    1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    1.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -2.0880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2963   -3.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -4.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -4.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -4.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -5.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505   -4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -3.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -2.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -2.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306   -1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553   -1.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487   -1.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933   -3.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0246   -4.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -2.6063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256   -3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310   -3.8872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915   -4.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -4.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086   -4.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -2.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3997   -2.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519   -0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514   -1.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -0.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -1.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -2.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -1.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
 10 20  2  0  0  0  0
  8 21  1  0  0  0  0
 21  3  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 31 38  1  0  0  0  0
 29 39  2  0  0  0  0
 24 39  1  0  0  0  0
 22 40  1  0  0  0  0
 21 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 22 45  1  0  0  0  0
 45 46  2  0  0  0  0
 42 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 18 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 48 54  1  0  0  0  0
 41 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332963

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C=C1OC1=C(O)C=CC(=C1)\C=C1\N(C)C(=O)C3(OC4=CC(C)=CC(OC5=CC(C)=CC(O)=C5)=C4)C(O)C4=COC=C[C@H](OC2=O)[C@@H]4N3C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H34N2O12/c1-21-11-25(44)18-26(12-21)52-27-13-22(2)14-28(19-27)55-41-37(46)29-20-51-10-9-33-36(29)43(41)38(47)30(42(3)40(41)49)15-23-5-7-31(45)34(16-23)53-35-17-24(39(48)54-33)6-8-32(35)50-4/h5-20,33,36-37,44-46H,1-4H3/b30-15+/t33-,36+,37?,41?/m0/s1

> <INCHI_KEY>
OSOYRRHTWRREEQ-OTCVIKCCSA-N

> <FORMULA>
C41H34N2O12

> <MOLECULAR_WEIGHT>
746.725

> <EXACT_MASS>
746.211174543

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
71.90726283230546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,8S,22E)-18,28-dihydroxy-26-[3-(3-hydroxy-5-methylphenoxy)-5-methylphenoxy]-14-methoxy-24-methyl-5,9,16-trioxa-1,24-diazahexacyclo[21.3.1.1^{3,26}.1^{11,15}.1^{17,21}.0^{2,8}]triaconta-3,6,11,13,15(30),17,19,21(29),22-nonaene-10,25,27-trione

> <JCHEM_LOGP>
5.1208356456666655

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.264946555757273

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.194233587286156

> <JCHEM_PKA_STRONGEST_BASIC>
-0.46429965853820915

> <JCHEM_POLAR_SURFACE_AREA>
173.76

> <JCHEM_REFRACTIVITY>
196.5437

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,8S,22E)-18,28-dihydroxy-26-[3-(3-hydroxy-5-methylphenoxy)-5-methylphenoxy]-14-methoxy-24-methyl-5,9,16-trioxa-1,24-diazahexacyclo[21.3.1.1^{3,26}.1^{11,15}.1^{17,21}.0^{2,8}]triaconta-3,6,11,13,15(30),17,19,21(29),22-nonaene-10,25,27-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JAN-23         0                                  
HETATM    1  O   UNK     0      -1.095  -6.996   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.882  -6.225   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.481  -4.738   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.981  -4.253   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.513  -2.808   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.715  -1.491   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.812  -1.294   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.919  -2.365   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.899  -0.483   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.853   0.726   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.216   1.443   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.994  -0.081   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.203  -1.035   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.634  -0.465   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.967  -1.281   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.536  -0.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.855   1.059   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.300  -0.065   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.646   2.013   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.258   2.261   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.771  -3.898   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.420  -6.304   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.744  -7.788   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.185  -7.759   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.620  -9.072   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.160  -9.031   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.965 -10.344   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.894  -7.678   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.089  -6.365   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.823  -5.011   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.363  -4.970   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.097  -3.617   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.637  -3.576   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.371  -2.222   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.442  -4.889   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.707  -6.242   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.513  -7.555   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.168  -6.283   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.550  -6.406   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       2.970  -4.865   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       4.490  -4.622   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.461  -5.818   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       4.911  -7.256   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       5.958  -8.503   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.391  -7.499   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.936  -9.080   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.943  -5.400   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.213  -4.081   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.795  -2.599   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.870  -1.496   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.363  -1.875   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.931  -1.397   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      10.780  -3.358   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.705  -4.460   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.575  -3.629   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17   50                                                       
CONECT   19   17   11                                                       
CONECT   20   10                                                            
CONECT   21    8    3   40                                                  
CONECT   22    2   23   40   45                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   39                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   39                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   31                                                       
CONECT   39   29   24                                                       
CONECT   40   22   21   41                                                  
CONECT   41   40   42   55                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   22   46                                                  
CONECT   46   45                                                            
CONECT   47   42   48                                                       
CONECT   48   47   49   54                                                  
CONECT   49   48   50                                                       
CONECT   50   49   18   51                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   48                                                       
CONECT   55   41                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₃₄N₂O₁₂

Average Mass

746.7250 Da

Monoisotopic Mass

746.21117 Da

IUPAC Name

(2R,8S,22E)-18,28-dihydroxy-26-[3-(3-hydroxy-5-methylphenoxy)-5-methylphenoxy]-14-methoxy-24-methyl-5,9,16-trioxa-1,24-diazahexacyclo[21.3.1.1^{3,26}.1^{11,15}.1^{17,21}.0^{2,8}]triaconta-3,6,11,13,15(30),17,19,21(29),22-nonaene-10,25,27-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C=C1OC1=C(O)C=CC(=C1)\C=C1\N(C)C(=O)C3(OC4=CC(C)=CC(OC5=CC(C)=CC(O)=C5)=C4)C(O)C4=COC=C[C@H](OC2=O)[C@@H]4N3C1=O

InChI Identifier

InChI=1S/C41H34N2O12/c1-21-11-25(44)18-26(12-21)52-27-13-22(2)14-28(19-27)55-41-37(46)29-20-51-10-9-33-36(29)43(41)38(47)30(42(3)40(41)49)15-23-5-7-31(45)34(16-23)53-35-17-24(39(48)54-33)6-8-32(35)50-4/h5-20,33,36-37,44-46H,1-4H3/b30-15+/t33-,36+,37?,41?/m0/s1

InChI Key

OSOYRRHTWRREEQ-OTCVIKCCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2024-05-02	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2024-05-02	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2024-05-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2024-05-02	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2024-05-02	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2024-05-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.253706789 MHz, C2D6OS, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.253706789, C2D6OS, simulated)	aiminfu@hotmail.com	Huazhong University of Science and Technology	fu aimin	2024-05-02	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Aspergillus nidulans		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Alpha-amino acid or derivatives
Phenoxy compound
2,5-dioxopiperazine
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
Phenol ether
N-acylpyrrolidine
M-cresol
Dioxopiperazine
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
N-alkylpiperazine
N-methylpiperazine
Phenol
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Piperazine
N-acyl-amine
1,4-diazinane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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
logP	5.12	ChemAxon
pKa (Strongest Acidic)	8.19	ChemAxon
pKa (Strongest Basic)	-0.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	173.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	196.54 m³·mol⁻¹	ChemAxon
Polarizability	71.91 Å³	ChemAxon
Number of Rings	8	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Diphenylemestrin C (NP0332963)

MOL for NP0332963 (Diphenylemestrin C)

3D MOL for NP0332963 (Diphenylemestrin C)

3D SDF for NP0332963 (Diphenylemestrin C)

3D-SDF for NP0332963 (Diphenylemestrin C)

PDB for NP0332963 (Diphenylemestrin C)

3D PDB for NP0332963 (Diphenylemestrin C)

SMILES for NP0332963 (Diphenylemestrin C)

INCHI for NP0332963 (Diphenylemestrin C)

Structure for NP0332963 (Diphenylemestrin C)

3D Structure for NP0332963 (Diphenylemestrin C)