Metabolite 24-OH-sirolimus

Name
24-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
HEOYJBLRGSZZKU-PZAKLEERSA-N
InChI
InChI=1S/C51H79NO14/c1-29-16-12-11-13-17-30(2)44(55)35(7)46(57)47(64-10)45(56)33(5)24-31(3)40(54)28-42(32(4)25-36-20-22-39(53)43(26-36)63-9)65-50(60)38-18-14-15-23-52(38)49(59)48(58)51(61)34(6)19-21-37(66-51)27-41(29)62-8/h11-13,16-17,24,30-32,34-39,41-45,47,53,55-56,61H,14-15,18-23,25-28H2,1-10H3/t30-,31-,32-,34-,35-,36+,37+,38+,39-,41+,42+,43-,44?,45-,47-,51-/m1/s1
IUPAC Name
(1R,9S,12S,15R,18R,19R,21R,23R,30S,32S,35R)-1,18,22-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])(O)[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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0000000091-4193acdec3b17e30ec08
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0000000091-3420be2b798974573209
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000000039-ae0151f8ea7556f8d78f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000000089-a8dd9085fd3235719141
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fhl-0400000292-cdbbe29f8cb96527ee41
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0729-0100000933-961520230fa3e4d9639a
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00442 mg/mLALOGPS
logP4.15ALOGPS
logP6.3Chemaxon
logS-5.3ALOGPS
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
Refractivity252.1 m3·mol-1Chemaxon
Polarizability100.71 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon