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Substance Name: Pregn-4-ene-3,20-dione, 11,17-dihydroxy-21-((6-hydroxy-1-oxohexyl)oxy)-, (11beta)-
RN: 114593-88-3
InChIKey: YUFRCVRCAXAMAD-YJEIGABGSA-N

Molecular Formula

  • C27-H40-O7

Molecular Weight

  • 476.606
 
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Names and Synonyms

  • Pregn-4-ene-3,20-dione, 11,17-dihydroxy-21-((6-hydroxy-1-oxohexyl)oxy)-, (11beta)-

Registry Numbers

CAS Registry Number

  • 114593-88-3

System Generated Number

  • 0114593883

Structure Descriptors

InChI

1S/C27H40O7/c1-25-11-9-18(29)14-17(25)7-8-19-20-10-12-27(33,26(20,2)15-21(30)24(19)25)22(31)16-34-23(32)6-4-3-5-13-28/h14,19-21,24,28,30,33H,3-13,15-16H2,1-2H3/t19?,20-,21-,24+,25-,26-,27-/m0/s1

InChIKey

YUFRCVRCAXAMAD-YJEIGABGSA-N

Smiles

C1=2CC[C@@H]3[C@@H]([C@@]1(CCC(=O)C2)C)[C@H](C[C@@]1(C)[C@@](O)(C(COC(=O)CCCCCO)=O)CC[C@@H]31)O

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.79 (none)   EXP
Water Solubility 4.190 mg/L 25 EST
Vapor Pressure 2.40E-17 mm Hg 25 EST
Henry's Law Constant 7.09E-13 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.22E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.