Metabolite 21-chloro-17-alpha-hydroxy-16-alpha-methyl-9-beta,11beta-oxidopregna-1,4-diene-3,20-dione 17-(2-furoate)

Name
21-chloro-17-alpha-hydroxy-16-alpha-methyl-9-beta,11beta-oxidopregna-1,4-diene-3,20-dione 17-(2-furoate)
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 484.97
Monoisotopic: 484.1652664
Chemical Formula
C27H29ClO6
InChI Key
PGAGVJAYRDPYKY-HXTAIUBQSA-N
InChI
InChI=1S/C27H29ClO6/c1-15-11-19-18-7-6-16-12-17(29)8-9-24(16,2)27(18)22(33-27)13-25(19,3)26(15,21(30)14-28)34-23(31)20-5-4-10-32-20/h4-5,8-10,12,15,18-19,22H,6-7,11,13-14H2,1-3H3/t15-,18?,19?,22+,24+,25+,26+,27-/m1/s1
IUPAC Name
(1S,2S,13R,14R,15S,17S)-14-(2-chloroacetyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadeca-3,6-dien-14-yl furan-2-carboxylate
SMILES
[H]C12CCC3=CC(=O)C=C[C@]3(C)[C@@]11O[C@H]1C[C@@]1(C)C2C[C@@H](C)[C@]1(OC(=O)C1=CC=CO1)C(=O)CCl
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0009100000-ff1861d73051f23c6151
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-2200900000-dec4d79c15668d73b4c6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9102100000-6007072d1410f901254c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0670-0438900000-50b7d0198c3173856cf9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000100000-7a8b1ab9a0bdb934173d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-7930500000-b03be919cd2bab0e36da
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-208.79503
predicted
DeepCCS 1.0 (2019)
[M+H]+210.6199
predicted
DeepCCS 1.0 (2019)
[M+Na]+216.22572
predicted
DeepCCS 1.0 (2019)
ChemSpider
78429360
Predicted Properties
PropertyValueSource
Water Solubility0.0102 mg/mLALOGPS
logP4.07ALOGPS
logP4.86Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)15.13Chemaxon
pKa (Strongest Basic)-3.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area86.11 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity125.94 m3·mol-1Chemaxon
Polarizability49.07 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon