Basic information
- CAS
91999-13-2- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5I)cc4CC[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
PDYZTYQFBVSZTJ-CWWQDXLCSA-N- Molecular formula
- C25H27IO3
- Average molar mass
- 502.4 g/mol
- Monoisotopic mass
- 502.10049
Overview
structure given in first source; RN given refers to unlabeled cpd
Names & identifiers
- Preferred name
- 3-(2-Iodobenzoyl)estradiol
- IUPAC
- [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-iodobenzoate
- English name
- 3-(2-iodobenzoyl)estradiol
- Molecular formula
- C25H27IO3
- Molecular weight
- 0
Names & synonyms
3-(2-Iodobenzoyl)estradiol91999-13-2RefChem:92215[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-iodobenzoateDTXSID1091363217beta-Hydroxyestra-1(10),2,4-trien-3-yl 2-iodobenzoateEstra-1,3,5(10)-triene-3,17-diol (17beta)-, 3-(2-iodobenzoate)
Database identifiers
- CAS
91999-13-2、97835-59-1- PubChem CID
- 67375
- DTXSID
DTXSID10913632
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 623
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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