Metabolite 12-OH-sirolimus
- Name
- 12-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
- IPSCPJKWFFXCSS-CRHVAVOSSA-N
- InChI
- InChI=1S/C51H79NO14/c1-29-16-12-11-13-17-30(2)42(62-8)27-37-26-41(55)35(7)51(61,66-37)48(58)49(59)52-21-15-14-18-38(52)50(60)65-43(32(4)24-36-19-20-39(53)44(25-36)63-9)28-40(54)31(3)23-34(6)46(57)47(64-10)45(56)33(5)22-29/h11-13,16-17,23,29,31-33,35-39,41-44,46-47,53,55,57,61H,14-15,18-22,24-28H2,1-10H3/t29-,31-,32-,33-,35-,36+,37+,38+,39-,41?,42+,43+,44-,46-,47+,51-/m1/s1
- IUPAC Name
- (1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R)-1,18,34-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])(O)[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])OC([H])([H])[H]
- Reactions
- Sirolimus 12-OH-sirolimus
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00461 mg/mL ALOGPS logP 4.04 ALOGPS logP 6.25 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 9.88 Chemaxon pKa (Strongest Basic) -2.9 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 251.93 m3·mol-1 Chemaxon Polarizability 101.53 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