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Substance Name: Cortisol octanoate
RN: 6678-14-4
UNII: 9XD0S2230I
InChIKey: VWVPRYMOFYIOOZ-KAQKJVHQSA-N

Molecular Formula

  • C29-H44-O6

Molecular Weight

  • 488.661
 
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Names and Synonyms

Name of Substance

  • Cortisol octanoate

Synonyms

  • EINECS 229-717-9
  • UNII-9XD0S2230I

Systematic Name

  • 11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-octanoate

Registry Numbers

CAS Registry Number

  • 6678-14-4

FDA UNII

  • 9XD0S2230I

System Generated Number

  • 0006678144

Structure Descriptors

InChI

1S/C29H44O6/c1-4-5-6-7-8-9-25(33)35-18-24(32)29(34)15-13-22-21-11-10-19-16-20(30)12-14-27(19,2)26(21)23(31)17-28(22,29)3/h16,21-23,26,31,34H,4-15,17-18H2,1-3H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1

InChIKey

VWVPRYMOFYIOOZ-KAQKJVHQSA-N

Smiles

C=12[C@@](CCC(C1)=O)(C)[C@H]1[C@H](C[C@@]3([C@H]([C@@H]1CC2)CC[C@@]3(C(COC(=O)CCCCCCC)=O)O)C)O

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 5.49 (none)   EXP
Water Solubility 0.017 mg/L 25 EST
Vapor Pressure 5.91E-16 mm Hg 25 EST
Henry's Law Constant 3.42E-11 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.20E-10 cm3/molecule-sec 25 EST

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