Metabolite 9-alpha,21-beta-dichloro-11-beta,21-alpha-dihydroxy-16-alpha-methylpregna-1,4,17,20-tetraen-3-one 21-(2-furoate)

Name
9-alpha,21-beta-dichloro-11-beta,21-alpha-dihydroxy-16-alpha-methylpregna-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: 503.42
Monoisotopic: 502.1313794
Chemical Formula
C27H28Cl2O5
InChI Key
MDHVRIZWROTWSH-WOZRCZSISA-N
InChI
InChI=1S/C27H28Cl2O5/c1-15-11-20-18-7-6-16-12-17(30)8-9-26(16,3)27(18,29)22(31)14-25(20,2)19(15)13-23(28)34-24(32)21-5-4-10-33-21/h4-5,8-10,12,15,18,20,22,31H,6-7,11,14H2,1-3H3/t13?,15-,18+,20+,22+,25-,26+,27+/m1/s1
IUPAC Name
(1P)-2-[(2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-chloro-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-ylidene]-1-chloroethenyl furan-2-carboxylate
SMILES
[H][C@@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@]([H])(O)C[C@]2(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/MSsplash10-0zfr-0003940000-5265c7695a3ddafb3ea1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f79-0009010000-bc21304f1eccde09f15b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-7009010000-93c20e7860f1fdd3c965
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zg4-3619640000-5e3eb627b4b87d1ca916
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lr-9101200000-4ccfd9302659ded4701c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fvi-0894110000-9c6ba623ff70bd1ba294
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-210.80107
predicted
DeepCCS 1.0 (2019)
[M+H]+212.69647
predicted
DeepCCS 1.0 (2019)
[M+Na]+218.89743
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0111 mg/mLALOGPS
logP5.6ALOGPS
logP5.5Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)13.85Chemaxon
pKa (Strongest Basic)-3.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area76.74 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity142.07 m3·mol-1Chemaxon
Polarizability50.35 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon