Estradiol mustard

[(8R,9S,13S,14S,17S)-3-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate

CAS: 22966-79-6

Molecular Formula	`C42H50Cl4N2O4`
Molecular Weight	788.7 g/mol
LogP	9.2
Topological Polar Surface Area	59.1 A2
Hydrogen Bond Donors	0
Hydrogen Bond Acceptors	6
Rotatable Bonds	18
Exact Mass	788.2495
Heavy Atoms	52
Complexity	1120.0

Chemical Identifiers

CAS Number	22966-79-6
SMILES	`CC12CCC3C(C1CCC2OC(=O)CC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)CC6=CC=C(C=C6)N(CCCl)CCCl`
InChIKey	`LRSFXIJGHRPOQQ-VZRQQIPSSA-N`

📖 Product Overview

Estradiol mustard (CAS: 22966-79-6) is a chemical compound with molecular formula C42H50Cl4N2O4 and molecular weight 788.7 g/mol. Its IUPAC systematic name is [(8R,9S,13S,14S,17S)-3-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate. LogP 9.2 Topological Polar Surface Area 59.1 A2 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 6 Rotatable Bonds 18 Exact Mass 788.2495 Heavy Atoms 52 Complexity 1120.0 InChI Key: LRSFXIJGHRPOQQ-VZRQQIPSSA-N. SMILES: CC12CCC3C(C1CCC2OC(=O)CC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)CC6=CC=C(C=C6)N(CCCl)CCCl.

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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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Frequently Asked Questions

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What documentation do you provide with the product?

We provide COA (Certificate of Analysis), MSDS (Material Safety Data Sheet), and technical data sheets with each shipment.

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