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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0000000091-925ceae9fdeb23110b9e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000000019-3be90f4b5e91784f1fab
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0000000093-5699c08af2d5ae0c2159
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000000098-e5a5eaba1efab42c17f9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-1700000391-7692c2d02a89f69d49be
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-0000000972-9ed8cb6f5fac83e998cd
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00461 mg/mLALOGPS
logP4.04ALOGPS
logP6.25Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)9.88Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area215.66 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity251.93 m3·mol-1Chemaxon
Polarizability101.53 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon