Metabolite 46-OH-sirolimus

Name
46-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
OEGQYPSSHFUXKW-CRTUHNFWSA-N
InChI
InChI=1S/C51H79NO14/c1-30-15-11-10-12-16-31(2)42(62-7)27-38-20-18-35(6)51(61,66-38)48(58)49(59)52-22-14-13-17-39(52)50(60)65-43(33(4)25-36-19-21-40(54)44(26-36)63-8)28-41(55)32(3)24-34(5)45(56)47(64-9)46(57)37(23-30)29-53/h10-12,15-16,24,30,32-33,35-40,42-45,47,53-54,56,61H,13-14,17-23,25-29H2,1-9H3/t30-,32-,33-,35-,36+,37+,38+,39+,40-,42+,43+,44-,45-,47-,51-/m1/s1
IUPAC Name
(1R,9S,12S,15R,18R,19R,21S,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-21-(hydroxymethyl)-19,30-dimethoxy-15,17,23,29,35-pentamethyl-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])O)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-0000000091-9cd7ef8c7b9b3e42ae0d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000000019-29a33387a2fdef9b5177
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0000000092-9b800e98e342ce3ceb1f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000000098-d6ec5c1e9f856a19f398
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fki-0300000291-72cd70ce5e3d4a3fcc36
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kcr-0000000983-2a107130490cb034cfa7
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00461 mg/mLALOGPS
logP4ALOGPS
logP6.17Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)9.96Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area215.66 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity252.44 m3·mol-1Chemaxon
Polarizability101.63 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon