Metabolite RPR112698
- Name
- RPR112698
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- External IDs
- RPR 112698 / RPR-112698
- UNII
- FU44O0K8DA
- CAS number
- Not Available
- Weight
- Average: 821.9058
Monoisotopic: 821.362255473 - Chemical Formula
- C44H55NO14
- InChI Key
- KWXAADKMZIJIMH-JWMHMURQSA-N
- InChI
- InChI=1S/C44H55NO14/c1-23-27(56-38(51)32(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)33(54-9)30(23)41(44,6)7)28(47)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,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9-dihydroxy-12-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
- CO[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C3=CC=CC=C3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1
- Reactions
- Cabazitaxel RPR112698
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 289.221577 predictedDarkChem Lite v0.1.0 [M-H]- 272.52213 predictedDeepCCS 1.0 (2019) [M+H]+ 289.167477 predictedDarkChem Lite v0.1.0 [M+H]+ 274.24588 predictedDeepCCS 1.0 (2019) [M+Na]+ 287.598077 predictedDarkChem Lite v0.1.0 [M+Na]+ 280.5748 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060870
- ChemSpider
- 8593430
- Predicted Properties
Property Value Source Water Solubility 0.00714 mg/mL ALOGPS logP 3.14 ALOGPS logP 3.56 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 11.96 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 213.45 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 208.65 m3·mol-1 Chemaxon Polarizability 84.03 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon