Metabolite Norgestrel Glucuronide Metabolite (Met9)
- Name
- Norgestrel Glucuronide Metabolite (Met9)
- Description
- Not Available
- Structure
Structure for Norgestrel Glucuronide Metabolite (Met9)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 488.577
Monoisotopic: 488.241018119 - Chemical Formula
- C27H36O8
- InChI Key
- PINPOUGXNZMMFT-PVAUSVKOSA-N
- InChI
- InChI=1S/C27H36O8/c1-3-26-11-9-17-16-8-6-15(28)13-14(16)5-7-18(17)19(26)10-12-27(26,4-2)35-25-22(31)20(29)21(30)23(34-25)24(32)33/h2,13,16-23,25,29-31H,3,5-12H2,1H3,(H,32,33)/t16-,17+,18+,19-,20-,21-,22+,23-,25?,26-,27-/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-{[(1R,3aS,3bR,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- [H][C@@]12CC[C@@](OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 203.94292 predictedDeepCCS 1.0 (2019) [M+H]+ 205.82036 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.42618 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0315 mg/mL ALOGPS logP 1.9 ALOGPS logP 2.21 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 3.61 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 133.52 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 124.31 m3·mol-1 Chemaxon Polarizability 52.23 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon