Metabolite Irbesartan derivative M8
- Name
- Irbesartan derivative M8
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 605.6615
Monoisotopic: 605.272372568 - Chemical Formula
- C31H37N6O7
- InChI Key
- ARJSNKJRZKPXJE-NLMMERCGSA-N
- InChI
- InChI=1S/C31H37N6O7/c1-2-3-10-22-32-31(15-6-7-16-31)30(43)36(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)27-33-35-37(34-27)28-25(40)23(38)24(39)26(44-28)29(41)42/h4-5,8-9,11-14,23-26,28,38-40H,2-3,6-7,10,15-17H2,1H3,(H,41,42)(H,33,34,35)/t23-,24-,25+,26-,28+/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6R)-6-{5-[4'-({2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl}methyl)-[1,1'-biphenyl]-2-yl]-3H-1,2lambda4,3,4-tetrazol-2-yl}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN[N](=N1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- Reactions
- Irbesartan Irbesartan derivative M8
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 225.47838 predictedDeepCCS 1.0 (2019) [M+H]+ 227.29654 predictedDeepCCS 1.0 (2019) [M+Na]+ 233.30533 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0618 mg/mL ALOGPS logP 3.08 ALOGPS logS -4 ALOGPS Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 195.85 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 168.43 m3·mol-1 Chemaxon Polarizability 63.11 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon