General Information of the Compound
Compound ID
CP0062173
Compound Name
17alpha-[2,2-Bis(ethoxycarbonyl)-1,3-dihydro-2H-inden-5-yl]-estradiol
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Structure
Formula
C33H40O6
Molecular Weight
532.677
Canonical SMILES
CCOC(=O)C1(Cc2ccc(cc2C1)[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(=O)OCC
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InChI
InChI=1S/C33H40O6/c1-4-38-29(35)32(30(36)39-5-2)18-21-6-8-23(16-22(21)19-32)33(37)15-13-28-27-10-7-20-17-24(34)9-11-25(20)26(27)12-14-31(28,33)3/h6,8-9,11,16-17,26-28,34,37H,4-5,7,10,12-15,18-19H2,1-3H3/t26-,27-,28+,31+,33-/m1/s1
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InChIKey
SLOGBMJEHQPRAF-OLGNUNBWSA-N
Physicochemical Property
logP
5.3473
Rotatable Bonds
5
Heavy Atom Count
39
Polar Areas
93.06
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
39

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 46237712
SID: 96098497
ChEMBL ID
CHEMBL1096975
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00886, Estrogen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 14.06 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 492.04 nM