Metabolite 41-O-demethylrapamycin
- Name
- 41-O-demethylrapamycin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 900.1453
Monoisotopic: 899.539491555 - Chemical Formula
- C50H77NO13
- InChI Key
- RGRYVHKBWYXMGM-XMALXIMISA-N
- InChI
- InChI=1S/C50H77NO13/c1-29-15-11-10-12-16-30(2)42(61-8)27-37-20-18-35(7)50(60,64-37)47(57)48(58)51-22-14-13-17-38(51)49(59)63-43(32(4)25-36-19-21-39(52)41(54)26-36)28-40(53)31(3)24-34(6)45(56)46(62-9)44(55)33(5)23-29/h10-12,15-16,24,29,31-33,35-39,41-43,45-46,52,54,56,60H,13-14,17-23,25-28H2,1-9H3/b12-10-,15-11-,30-16-,34-24-/t29-,31+,32-,33-,35-,36-,37+,38+,39+,41+,42+,43+,45-,46-,50?/m1/s1
- IUPAC Name
- (9S,12S,15S,16Z,18R,19S,21R,23S,24Z,26Z,28Z,30S,32S,35R)-12-[(2R)-1-[(1R,3S,4S)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18-dihydroxy-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@@]12CC[C@@H](C)C(O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@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](C2)OC)[C@H](C)C[C@H]1CC[C@H](O)[C@@H](O)C1
- Reactions
- Sirolimus 41-O-demethylrapamycin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 312.8335845 predictedDarkChem Lite v0.1.0 [M-H]- 299.6436 predictedDeepCCS 1.0 (2019) [M+H]+ 314.4784845 predictedDarkChem Lite v0.1.0 [M+H]+ 301.3563 predictedDeepCCS 1.0 (2019) [M+Na]+ 315.9341845 predictedDarkChem Lite v0.1.0 [M+Na]+ 307.51315 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061048
- ChemSpider
- 35031836
- Predicted Properties
Property Value Source Water Solubility 0.00445 mg/mL ALOGPS logP 4.18 ALOGPS logP 6.81 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 9.96 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 206.43 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 245.91 m3·mol-1 Chemaxon Polarizability 97.71 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 No Chemaxon