Metabolite 13-demethyl tacrolimus

Name
13-demethyl tacrolimus
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 789.9916
Monoisotopic: 789.466326613
Chemical Formula
C43H67NO12
InChI Key
OGJRKILIPRVJFS-GOJJZGEOSA-N
InChI
InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-37(54-8)39-35(48)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,18Z,21S,23S,24S,25S,27R)-1,14,25-trihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-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
[H][C@]12O[C@](O)([C@H](C)C[C@@H]1O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H]([C@H](C)[C@@H](O)CC(=O)[C@H](CC=C)\C=C(C)/C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0ab9-4000000900-9f1c5c8692fec78314ed
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0000000900-f6b230d101f610ad8c8c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000000900-e9723bb9356b758b5ed0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000000900-5bbe84f8b93912576bfb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001l-0000000900-6d913101f9ad9e485483
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1100008900-f5c5049d8f07ce428755
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01oy-2400002900-94c7c6a7354093dfac61
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-284.6148142
predicted
DarkChem Lite v0.1.0
[M-H]-273.631
predicted
DeepCCS 1.0 (2019)
[M+H]+284.2082142
predicted
DarkChem Lite v0.1.0
[M+H]+275.2842
predicted
DeepCCS 1.0 (2019)
[M+Na]+284.4848142
predicted
DarkChem Lite v0.1.0
[M+Na]+281.44104
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060706
ChemSpider
30778580
ChEBI
190410
ZINC
ZINC000095618608
Predicted Properties
PropertyValueSource
Water Solubility0.00712 mg/mLALOGPS
logP2.49ALOGPS
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
Polarizability86.08 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon