Metabolite S-methyl-DM4
- Name
- S-methyl-DM4
- Description
- Not Available
- Structure
Structure for S-methyl-DM4
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 794.4
Monoisotopic: 793.3374939 - Chemical Formula
- C39H56ClN3O10S
- InChI Key
- AYWIIXDQRUFQGH-CJUSJEAQSA-N
- InChI
- InChI=1S/C39H56ClN3O10S/c1-22-13-12-14-29(50-10)39(48)21-28(51-36(47)41-39)23(2)34-38(6,53-34)30(52-35(46)24(3)42(7)31(44)15-16-37(4,5)54-11)20-32(45)43(8)26-18-25(17-22)19-27(49-9)33(26)40/h12-14,18-19,23-24,28-30,34,48H,15-17,20-21H2,1-11H3,(H,41,47)/b14-12-,22-13-/t23-,24+,28+,29-,30+,34+,38+,39+/m1/s1
- IUPAC Name
- (1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10,12,14(26),16,18,22-hexaen-6-yl (2S)-2-[N,4-dimethyl-4-(methylsulfanyl)pentanamido]propanoate
- SMILES
- [H]/C1=C([H])/[C@@]([H])(OC)[C@@]2(O)C[C@]([H])(OC(O)=N2)[C@@]([H])(C)[C@]2([H])O[C@@]2(C)[C@]([H])(CC(=O)N(C)C2=C(Cl)C(OC)=CC(C/C(C)=C\1/[H])=C2)OC(=O)[C@]([H])(C)N(C)C(=O)CCC(C)(C)SC
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00145 mg/mL ALOGPS logP 4.89 ALOGPS logP 5.65 Chemaxon logS -5.7 ALOGPS pKa (Strongest Acidic) 3.75 Chemaxon pKa (Strongest Basic) -1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 159.96 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 207.94 m3·mol-1 Chemaxon Polarizability 82.55 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon