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
- Temsirolimus Sirolimus
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 330.9058584 predictedDarkChem Lite v0.1.0 [M-H]- 298.8575 predictedDeepCCS 1.0 (2019) [M+H]+ 336.1045584 predictedDarkChem Lite v0.1.0 [M+H]+ 300.5812 predictedDeepCCS 1.0 (2019) [M+Na]+ 332.1868584 predictedDarkChem Lite v0.1.0 [M+Na]+ 306.9102 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0015015
- ChemSpider
- 21864757
- ZINC
- ZINC000096006018
- Wikipedia
- Sirolimus
- Predicted Properties
Property Value Source Water Solubility 0.00173 mg/mL ALOGPS logP 4.85 ALOGPS logP 7.45 Chemaxon logS -5.7 ALOGPS pKa (Strongest Acidic) 9.96 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 195.43 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 250.66 m3·mol-1 Chemaxon Polarizability 99.94 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon