3-(2-Iodobenzoyl)estradiol

[(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

CAS: 91999-13-2

Molecular Formula	`C25H27IO3`
Molecular Weight	502.4 g/mol
LogP	5.1
Topological Polar Surface Area	46.5 A2
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	3
Rotatable Bonds	3
Exact Mass	502.1005
Heavy Atoms	29
Complexity	623.0

Chemical Identifiers

CAS Number	91999-13-2
SMILES	`CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5I`
InChIKey	`PDYZTYQFBVSZTJ-CWWQDXLCSA-N`

📖 Product Overview

3-(2-Iodobenzoyl)estradiol (CAS: 91999-13-2) is a chemical compound with molecular formula C25H27IO3 and molecular weight 502.4 g/mol. Its IUPAC systematic name is [(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. LogP 5.1 Topological Polar Surface Area 46.5 A2 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 3 Rotatable Bonds 3 Exact Mass 502.1005 Heavy Atoms 29 Complexity 623.0 InChI Key: PDYZTYQFBVSZTJ-CWWQDXLCSA-N. SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5I.

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Safety Data Sheet (MSDS / SDS) View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.

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