Cephalomannine

Catalog Number	ACM71610009-2
CAS Number	71610-00-9
Structure
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
Molecular Weight	831.9
Molecular Formula	C45H53NO14
Canonical SMILES	O=C(/C(C)=C/C)N[C@@H](C1=CC=CC=C1)[C@H](C(O[C@@H]2C(C)=C([C@@H](OC(C)=O)C([C@@]3(C)[C@]([C@](OC(C)=O)(CO4)[C@H]4C[C@@H]3O)([H])[C@@H]5OC(C6=CC=CC=C6)=O)=O)C(C)(C)[C@@]5(O)C2)=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
Purity	98%+
Density	1.36±0.1 g/ml
Appearance	White to off-white solid
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
PhysicalState	Powder
Rotatable Bond Count	14
Topological Polar Surface Area	221 Ų

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