Basic information
- CAS
132054-36-5- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCCCOc4ccc([125I])cc4)[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
PUATYBXLOTXELQ-ZBOICZJLSA-N- Molecular formula
- C35H49IO3
- Average molar mass
- 642.7 g/mol
- Monoisotopic mass
- 642.2728
Overview
accumulates in adrenals, uterus, ovaries with high affinity for estrogen receptor
Names & identifiers
- Preferred name
- 7-(11-(4-Iodophenoxy)undecyl)-17-estradiol
- IUPAC
- (7R,8R,9S,13S,14S,17S)-7-[11-(4-(125I)iodophenoxy)undecyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
- English name
- 7-(11-(4-iodophenoxy)undecyl)-17-estradiol
- Molecular weight
- 0
Names & synonyms
IPUE2132054-36-5(125I)Ipue27-(11-(4-Iodophenoxy)undecyl)-17-estradiolRefChem:105645(7R,8R,9S,13S,14S,17S)-7-[11-(4-(125I)Iodanylphenoxy)undecyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diolSCHEMBL29800162DTXSID909275157alpha-(11-(4-(125I)Iodophenoxy)undecyl)-17beta-estradiol(7alpha,17beta)-7-(11-(4-(Iodo-125I)phenoxy)undecyl)estra-1,3,5(10)-triene-3,17-diol7-{11-[4-(~125~I)Iodophenoxy]undecyl}estra-1(10),2,4-triene-3,17-diol7alpha-{11-[4-(~125~I)Iodophenoxy]undecyl}estra-1(10),2,4-triene-3,17beta-diol
Show more names
Estra-1,3,5(10)-triene-3,17-diol, 7-(11-(4-(iodo-125I)phenoxy)undecyl)-, (7alpha,17beta)-
Database identifiers
- CAS
132054-36-5
Properties
Computed structural properties
- XLogP
- 11.1
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 13
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 723
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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