Estra-1,3,5(10)-triene-3,17-diol, (17-beta)-, 3-benzoate 17-(hydroxyacetate)

Base Information

• Chemical Name: Estra-1,3,5(10)-triene-3,17-diol, (17-beta)-, 3-benzoate 17-(hydroxyacetate)
• CAS No.: 75219-61-3
• Molecular Formula: C27H30 O5
• Molecular Weight: 0
• DSSTox Substance ID: DTXSID90996680
• Wikidata: Q76155683
• Mol file: 75219-61-3.mol

Synonyms:KM 2404;75219-61-3;Estra-1,3,5(10)-triene-3,17-diol, (17-beta)-, 3-benzoate 17-(hydroxyacetate);DTXSID90996680;C27-H30-O5;LS-64759;17-[(Hydroxyacetyl)oxy]estra-1(10),2,4-trien-3-yl benzoate

Chemical Property of Estra-1,3,5(10)-triene-3,17-diol, (17-beta)-, 3-benzoate 17-(hydroxyacetate)

Chemical Property:

• Vapor Pressure: 2.54E-14mmHg at 25°C
• Boiling Point: 580.6°C at 760 mmHg
• Flash Point: 193.2°C
• PSA: 72.83000
• Density: 1.26g/cm³
• LogP: 4.66600
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 434.20932405
• Heavy Atom Count: 32
• Complexity: 700

Purity/Quality:

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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3C(C1CCC2OC(=O)CO)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CO)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5

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