Metabolite 25-OH-sirolimus

Name
25-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
JMPXWMAQDNEFCU-KKSZJLDLSA-N
InChI
InChI=1S/C51H79NO14/c1-30-16-12-11-13-17-31(2)41(62-8)27-37-21-19-35(6)51(61,66-37)47(57)48(58)52-23-15-14-18-38(52)49(59)65-42(33(4)25-36-20-22-39(53)43(26-36)63-9)28-40(54)32(3)24-34(5)44(55)45(64-10)46(56)50(7,60)29-30/h11-13,16-17,24,30,32-33,35-39,41-45,53,55,60-61H,14-15,18-23,25-29H2,1-10H3/t30-,32-,33-,35-,36+,37+,38+,39-,41+,42+,43-,44-,45-,50+,51-/m1/s1
IUPAC Name
(1R,9S,12S,15R,18R,19R,21S,23S,30S,32S,35R)-1,18,21-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([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@](O)(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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0000000094-0435723cd6d58e7bc38a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000000049-5fac07a8ec3185ca0b31
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0000000092-d337de5bf0abb203aa86
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000000089-c9442e6c9004c4338f10
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fki-0300000291-a2628b4aaad1a7ee69d5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kk9-0100000933-8a4f4afad708fb630a52
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00271 mg/mLALOGPS
logP4.07ALOGPS
logP6.47Chemaxon
logS-5.5ALOGPS
pKa (Strongest Acidic)9.96Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area215.66 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity252.29 m3·mol-1Chemaxon
Polarizability101.4 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon