Metabolite 15-O-Desmethyltacrolimus

Name
15-O-Desmethyltacrolimus
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 790.004
Monoisotopic: 789.466326601
Chemical Formula
C43H67NO12
InChI Key
ZQRSWRVAAABQEF-DUGRZSFISA-N
InChI
InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-35(48)39-37(54-8)21-27(5)43(52,56-39)40(49)41(50)44-16-11-10-13-31(44)42(51)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)36(22-29)53-7/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18?,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35-,36+,37-,38+,39+,43+/m0/s1
IUPAC Name
(1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14,23-trihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-25-methoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone
SMILES
CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@@H](O)C[C@@H](C)CC(C)=C[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0000000900-b56aaede20aeb131caff
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000000900-4c8b5f2ec04d0c8b9b18
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001l-0000000900-a861c4375c30d1473eae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0079-0000000900-e72c4baae59f7cb52950
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ow-3400002900-81298331dc87f5f26460
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0089-0100009800-980a8ec177e25e80f1e3
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-275.57022
predicted
DeepCCS 1.0 (2019)
[M+H]+277.29395
predicted
DeepCCS 1.0 (2019)
[M+Na]+283.6061
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0073 mg/mLALOGPS
logP2.45ALOGPS
logP4.95Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)9.96Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area189.36 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity210.87 m3·mol-1Chemaxon
Polarizability85.99 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon