Metabolite Sirolimus

Name
Sirolimus
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 914.1719
Monoisotopic: 913.555141619
Chemical Formula
C51H79NO13
InChI Key
QFJCIRLUMZQUOT-KLHQEZAJSA-N
InChI
InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33+,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
IUPAC Name
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2S)-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][C@@]1(C[C@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0532-3300000090-cf1e48fe565e12331433
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000000090-ad2e83cadf69914d114b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000000039-b8cb743d15fca53d0668
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ik9-0000000091-9e4db4344593f2cf2e30
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000000095-e4d4aa5c84e5ad9709fb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pi9-0300000190-368548cafb7ae08ef113
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-06r6-0100000941-3599f3cfed335d57628b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-330.9058584
predicted
DarkChem Lite v0.1.0
[M-H]-298.8575
predicted
DeepCCS 1.0 (2019)
[M+H]+336.1045584
predicted
DarkChem Lite v0.1.0
[M+H]+300.5812
predicted
DeepCCS 1.0 (2019)
[M+Na]+332.1868584
predicted
DarkChem Lite v0.1.0
[M+Na]+306.9102
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0015015
ChemSpider
21864757
ZINC
ZINC000096006018
Wikipedia
Sirolimus
Predicted Properties
PropertyValueSource
Water Solubility0.00173 mg/mLALOGPS
logP4.85ALOGPS
logP7.45Chemaxon
logS-5.7ALOGPS
pKa (Strongest Acidic)9.96Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area195.43 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity250.66 m3·mol-1Chemaxon
Polarizability99.94 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon