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Estradiol Mustard

CAT: 0572-TRC-E262020-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E262020-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
22966-79-6
Synonyms
Estradiol Mustard
Hazard Statement
No Data Available
Smiles
C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)Cc5ccc(cc5)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OC(=O)Cc6ccc(cc6)N(CCCl)CCCl
Molecular Formula
C42 H50 Cl4 N2 O4
Molecular Weight
788.669
InChI
InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3/t36-,37-,38+,39+,42+/m1/s1
Additionnal Information
IUPAC name: [(8R,9S,13S,14S,17S)-17-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
Shipping Conditions
Room Temperature

Chemical Information

Estradiol Mustard

Estradiol mustard is a steroid ester.

CAS Number22966-79-6
PubChem CID31586
IUPAC Name[(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
Molecular FormulaC42H50Cl4N2O4
Molecular Weight788.7
XLogP9.2
Topological Polar Surface Area59.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count18
Heavy Atom Count52
Formal Charge0
Complexity1120
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)CC6=CC=C(C=C6)N(CCCl)CCCl
InChI
InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3/t36-,37-,38+,39+,42+/m1/s1
InChIKey
LRSFXIJGHRPOQQ-VZRQQIPSSA-N
Chemical Structure
2D Structure
2D structure of Estradiol Mustard
CAS: 22966-79-6
CID: 31586
Formula: C42H50Cl4N2O4
MW: 788.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight788.7
XLogP39.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count18
Exact Mass788.249519
Monoisotopic Mass786.252469
Topological Polar Surface Area59.1 Ų
Heavy Atom Count52
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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