Metabolite M9 iptacopan
- Name
- M9 iptacopan
- Description
- Not Available
- Structure
Structure for M9 iptacopan
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 568.623
Monoisotopic: 568.242080747 - Chemical Formula
- C30H36N2O9
- InChI Key
- JGRLYUFFFFZZJY-RMPZHTBISA-N
- InChI
- InChI=1S/C30H36N2O9/c1-15-12-23(39-3)21(20-8-10-31-24(15)20)14-32-11-9-19(34)13-22(32)17-4-6-18(7-5-17)29(38)41-30-27(37)25(35)26(36)28(40-30)16(2)33/h4-8,10,12,19,22,25-28,30-31,34-37H,9,11,13-14H2,1-3H3/t19-,22-,25-,26-,27+,28+,30?/m0/s1
- IUPAC Name
- (3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl 4-[(2S,4S)-4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate
- SMILES
- COC1=C(CN2CC[C@H](O)C[C@H]2C2=CC=C(C=C2)C(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(C)=O)C2=C(NC=C2)C(C)=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Not Available
- Predicted Properties
Property Value Source logP 1.71 Chemaxon pKa (Strongest Acidic) 12.18 Chemaxon pKa (Strongest Basic) 8.21 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 161.78 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 148.3 m3·mol-1 Chemaxon Polarizability 59.78 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon