Metabolite 11-OH-sirolimus
- Name
- 11-OH-sirolimus
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 930.186
Monoisotopic: 929.550056228 - Chemical Formula
- C51H79NO14
- InChI Key
- VNPBYTOPCULMPL-HOWKTRJGSA-N
- InChI
- InChI=1S/C51H79NO14/c1-30-16-12-11-13-17-31(2)41(62-8)28-37-21-22-50(7,60)51(61,66-37)47(57)48(58)52-23-15-14-18-38(52)49(59)65-42(33(4)26-36-19-20-39(53)43(27-36)63-9)29-40(54)32(3)25-35(6)45(56)46(64-10)44(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-39,41-43,45-46,53,56,60-61H,14-15,18-24,26-29H2,1-10H3/t30-,32-,33-,34-,36+,37+,38+,39-,41+,42+,43-,45-,46+,50+,51+/m1/s1
- IUPAC Name
- (1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35S)-1,18,35-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-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(O)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])OC([H])([H])[H]
- Reactions
- Sirolimus 11-OH-sirolimus
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00247 mg/mL ALOGPS logP 3.94 ALOGPS logP 6.41 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 9.13 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 215.66 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 252.14 m3·mol-1 Chemaxon Polarizability 101.17 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