Metabolite DM4
- Name
- DM4
- Description
- Not Available
- Structure
Structure for DM4
- Synonyms
- Not Available
- UNII
- WOB38VS2NI
- CAS number
- Not Available
- Weight
- Average: 780.37
Monoisotopic: 779.3218438 - Chemical Formula
- C38H54ClN3O10S
- InChI Key
- JFCFGYGEYRIEBE-BEZRROLOSA-N
- InChI
- InChI=1S/C38H54ClN3O10S/c1-21-12-11-13-28(49-10)38(47)20-27(50-35(46)40-38)22(2)33-37(6,52-33)29(51-34(45)23(3)41(7)30(43)14-15-36(4,5)53)19-31(44)42(8)25-17-24(16-21)18-26(48-9)32(25)39/h11-13,17-18,22-23,27-29,33,47,53H,14-16,19-20H2,1-10H3,(H,40,46)/b13-11-,21-12-/t22-,23+,27+,28-,29+,33+,37+,38+/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-sulfanylpentanamido)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)S
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 32701433
- Predicted Properties
Property Value Source Water Solubility 0.00119 mg/mL ALOGPS logP 5.36 ALOGPS logP 5.26 Chemaxon logS -5.8 ALOGPS pKa (Strongest Acidic) 3.75 Chemaxon pKa (Strongest Basic) -1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 159.96 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 203.28 m3·mol-1 Chemaxon Polarizability 80.77 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