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

Name
21-beta-chloro-21-alpha-hydroxy-16-alpha-methyl-9-beta,11-beta-oxidopregna-1,4,17,20-tetraen-3-one 21-(2-furoate
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 466.96
Monoisotopic: 466.1547017
Chemical Formula
C27H27ClO5
InChI Key
QXSATGJHXPDEIX-ZWJAZWJNSA-N
InChI
InChI=1S/C27H27ClO5/c1-15-11-20-18-7-6-16-12-17(29)8-9-26(16,3)27(18)22(33-27)14-25(20,2)19(15)13-23(28)32-24(30)21-5-4-10-31-21/h4-5,8-10,12,15,18,20,22H,6-7,11,14H2,1-3H3/t13-,15+,18?,20?,22-,25+,26-,27+/m0/s1
IUPAC Name
(1P)-1-chloro-2-[(1S,2S,13R,15S,17S)-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-ylidene]ethenyl 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)C1=[C@]=C(Cl)OC(=O)C1=CC=CO1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0105900000-a2c1c5fb0d36063c9bed
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009100000-765f9c0d170e3bda4c8e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05mt-2409600000-04a7df3fd709005b00f3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9001100000-f9058ef3c50794b90b94
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9003300000-262ba8e1241a88d13c4b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0971300000-19794ad253f88a1d6793
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-207.53731
predicted
DeepCCS 1.0 (2019)
[M+H]+209.3622
predicted
DeepCCS 1.0 (2019)
[M+Na]+214.9681
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0174 mg/mLALOGPS
logP5.41ALOGPS
logP5.31Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)18Chemaxon
pKa (Strongest Basic)-3.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area69.04 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity135.51 m3·mol-1Chemaxon
Polarizability47.35 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon