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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0000000092-c1cc42fb6ac1bd0e55e4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000000039-a9c030fb4ba71bb5f648
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0000000092-b7e2d314fa547174ec22
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000000095-271d5ce6d5bcfde50610
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fkj-0400000292-899b06f7a1393a2013b4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-024i-0000000962-f5d8cc277d126c644001
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00247 mg/mLALOGPS
logP3.94ALOGPS
logP6.41Chemaxon
logS-5.6ALOGPS
pKa (Strongest Acidic)9.13Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area215.66 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity252.14 m3·mol-1Chemaxon
Polarizability101.17 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon