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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-05o0-2200000090-0d9902750b1b6898209a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0000000090-968d2bd473abfc193cff
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0000000090-677a43160e65d0666b21
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0100000090-d7028e98ab023e9e96f5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0000000090-469e7bf71ce5aee63220
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fr-1400000690-d112fa66b722699e5d4f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0200000950-35e35d511144433dd0c5
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-312.8335845
predicted
DarkChem Lite v0.1.0
[M-H]-299.6436
predicted
DeepCCS 1.0 (2019)
[M+H]+314.4784845
predicted
DarkChem Lite v0.1.0
[M+H]+301.3563
predicted
DeepCCS 1.0 (2019)
[M+Na]+315.9341845
predicted
DarkChem Lite v0.1.0
[M+Na]+307.51315
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061048
ChemSpider
35031836
Predicted Properties
PropertyValueSource
Water Solubility0.00445 mg/mLALOGPS
logP4.18ALOGPS
logP6.81Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)9.96Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area206.43 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity245.91 m3·mol-1Chemaxon
Polarizability97.71 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon