Cephalomannine

• CAS: 71610-00-9
• Catalog Number: ACM71610009
• Category: Inhibitors
• Molecular Weight: 831.9
• Molecular Formula: C45H53NO14
• Description: Cephalomannine is a Paclitaxel (HY-B0015) alkaloidal analog and isolated from most Cephalotaxus species. Cephalomannine is an orally active anti-tumor agent and can be used as a chemotherapy agent for cancer research.
• Synonyms: N-Debenzoyl-N-tigloylpaclitaxel
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• Canonical SMILES: C/C=C(\C)/C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
• InChI: InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
• InChI Key: DBXFAPJCZABTDR-WBYYIXQISA-N
• Boiling Point: 929.5±65.0 °C
• Melting Point: 139-141 °C
• Density: 1.36±0.1 g/ml
• Appearance: Powder
• Storage: 4°C, protect from light*In solvent : -80°C, 6 months; -20°C, 1 month (protect from light).
• Complexity: 1790
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 11
• Exact Mass: 831.34660536
• Heavy Atom Count: 60
• Hydrogen Bond Acceptor Count: 14
• Hydrogen Bond Donor Count: 4
• Isomeric SMILES: C/C=C(\C)/C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
• Monoisotopic Mass: 831.34660536
• Physical State: Powder
• pKa: 11.95±0.20
• Rotatable Bond Count: 14
• Shipping: Can be shipped at room temperature, where not in use may vary.
• Source: PlantsTaxaceaeTaxus chinensis (Pilger) Rehd.PlantsIlliciaceaeTaxus chinensis (Pilger) Rehd.
• Topological Polar Surface Area: 221 Ų