Metabolite 39-O-Desmethylsirolimus
- Name
- 39-O-Desmethylsirolimus
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 900.16
Monoisotopic: 899.539491543 - Chemical Formula
- C50H77NO13
- InChI Key
- RGRYVHKBWYXMGM-KXYVTGLFSA-N
- InChI
- InChI=1S/C50H77NO13/c1-29-15-11-10-12-16-30(2)42(61-8)27-37-20-18-35(7)50(60,64-37)47(57)48(58)51-22-14-13-17-38(51)49(59)63-43(32(4)25-36-19-21-39(52)41(54)26-36)28-40(53)31(3)24-34(6)45(56)46(62-9)44(55)33(5)23-29/h10-12,15-16,24,29,31-33,35-39,41-43,45-46,52,54,56,60H,13-14,17-23,25-28H2,1-9H3/t29-,31-,32-,33-,35-,36+,37+,38+,39-,41-,42+,43+,45-,46+,50-/m1/s1
- IUPAC Name
- (1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
- SMILES
- [H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)[C@@]3([H])N(C(=O)C(=O)[C@]4(O[H])O[C@@]([H])(C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])C(=C([H])C([H])=C([H])C([H])=C([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C(=C([H])[C@]([H])(C(=O)C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@@]1([H])O
- Reactions
- Sirolimus 39-O-Desmethylsirolimus
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00445 mg/mL ALOGPS logP 4.18 ALOGPS logP 6.81 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 9.96 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 206.43 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 245.91 m3·mol-1 Chemaxon Polarizability 98.69 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 No Chemaxon