Metabolite 4,5-dihydro-drospirenone-3-sulfate
- Name
- 4,5-dihydro-drospirenone-3-sulfate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 434.589
Monoisotopic: 434.212694888 - Chemical Formula
- C24H34O5S
- InChI Key
- ZHIWICDXDMTIEM-AAQOLUSRSA-N
- InChI
- InChI=1S/C24H34O5S/c1-22-6-3-12(30(26,27)28)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(25)29-24/h12-18,20-21H,3-11H2,1-2H3,(H,26,27,28)/t12?,13-,14+,15-,16?,17?,18+,20?,21?,22-,23+,24?/m1/s1
- IUPAC Name
- (2S,4R,10S,14S,16S,18S)-10,14-dimethyl-5'-oxospiro[hexacyclo[9.8.0.0^{2,4}.0^{5,10}.0^{14,19}.0^{16,18}]nonadecane-15,2'-oxolane]-7-sulfonic acid
- SMILES
- C[C@]12CCC3C([C@H]4C[C@H]4C4CC(CC[C@]34C)S(O)(=O)=O)C1[C@@H]1C[C@@H]1C21CCC(=O)O1
- Reactions
- Drospirenone 4,5-dihydro-drospirenone-3-sulfate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 215.1066953 predictedDarkChem Lite v0.1.0 [M-H]- 200.52245 predictedDeepCCS 1.0 (2019) [M+H]+ 216.9084953 predictedDarkChem Lite v0.1.0 [M+H]+ 202.91801 predictedDeepCCS 1.0 (2019) [M+Na]+ 215.6117953 predictedDarkChem Lite v0.1.0 [M+Na]+ 209.67162 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061126
- ChemSpider
- 74886831
- Predicted Properties
Property Value Source Water Solubility 0.0015 mg/mL ALOGPS logP 1.12 ALOGPS logP 3.07 Chemaxon logS -5.5 ALOGPS pKa (Strongest Acidic) -0.73 Chemaxon pKa (Strongest Basic) -7.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 80.67 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 110.4 m3·mol-1 Chemaxon Polarizability 47.7 Å3 Chemaxon Number of Rings 7 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon