Metabolite 6α-hydroxypaclitaxel
- Name
- 6α-hydroxypaclitaxel
- Description
- Not Available
- Structure
Structure for 6α-hydroxypaclitaxel
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 869.917
Monoisotopic: 869.325869946 - Chemical Formula
- C47H51NO15
- InChI Key
- NDCWHEDPSFRTDA-ZYWDROJESA-N
- InChI
- InChI=1S/C47H51NO15/c1-24-30(61-43(57)33(51)32(27-16-10-7-11-17-27)48-41(55)28-18-12-8-13-19-28)22-47(58)40(62-42(56)29-20-14-9-15-21-29)36-45(6,38(54)35(60-25(2)49)31(24)44(47,4)5)37(53)34(52)39-46(36,23-59-39)63-26(3)50/h7-21,30,32-37,39-40,51-53,58H,22-23H2,1-6H3,(H,48,55)/t30-,32-,33+,34-,35+,36+,37-,39+,40-,45-,46+,47+/m0/s1
- IUPAC Name
- (1S,2S,3S,4S,7R,8S,9R,10S,12R,15S)-4,12-bis(acetyloxy)-1,8,9-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-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]O[C@@]([H])(C(=O)O[C@]1([H])C(=C2[C@@]([H])(OC(=O)C([H])([H])[H])C(=O)[C@]3(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O)[C@@]4([H])OC([H])([H])[C@@]4(OC(=O)C([H])([H])[H])[C@]3([H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@](O[H])(C1([H])[H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ZINC
- ZINC000263584226
- Predicted Properties
Property Value Source Water Solubility 0.00982 mg/mL ALOGPS logP 2.88 ALOGPS logP 2.85 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 11.86 Chemaxon pKa (Strongest Basic) -1.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 241.52 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 219.39 m3·mol-1 Chemaxon Polarizability 87.36 Å3 Chemaxon Number of Rings 7 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon