Metabolite RPR123142

Name
RPR123142
Description
Not Available
Structure
Synonyms
10-Demethyl cabazitaxel / 7-Methyl docetaxel
External IDs
RPR-123142 / RPR123142
UNII
FX7R2617C2
CAS number
1420767-25-4
Weight
Average: 821.917
Monoisotopic: 821.362255455
Chemical Formula
C44H55NO14
InChI Key
CIHAXHLPSYZREI-BGKJQISDSA-N
InChI
InChI=1S/C44H55NO14/c1-23-27(56-38(51)33(48)31(25-16-12-10-13-17-25)45-39(52)59-40(3,4)5)21-44(53)36(57-37(50)26-18-14-11-15-19-26)34-42(8,35(49)32(47)30(23)41(44,6)7)28(54-9)20-29-43(34,22-55-29)58-24(2)46/h10-19,27-29,31-34,36,47-48,53H,20-22H2,1-9H3,(H,45,52)/t27-,28-,29+,31-,32+,33+,34-,36-,42+,43-,44+/m0/s1
IUPAC Name
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,12-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate
SMILES
[H][C@@]12C[C@H](OC)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ec-0050491240-b9d6a5bf083f5f45b745
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fs-9840660540-679dfce03569a743ecce
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-1390110220-ac93b09dbc27ebbee4a1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0abc-9630356220-1b19e3804b2fbec4e10d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-3901003730-ab9bcea476a1007939d9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00b9-9310001210-d5710c8f5afdc77e0035
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-265.05008
predicted
DeepCCS 1.0 (2019)
[M+H]+266.8742
predicted
DeepCCS 1.0 (2019)
[M+Na]+272.87753
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060871
ChemSpider
48063332
ZINC
ZINC000095618746
Predicted Properties
PropertyValueSource
Water Solubility0.00645 mg/mLALOGPS
logP3.13ALOGPS
logP3.56Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)11.9Chemaxon
pKa (Strongest Basic)-3.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area213.45 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity208.65 m3·mol-1Chemaxon
Polarizability83.85 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon